9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate

C114H182N8O49S3 — CID 123945239

IUPAC9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate
SMILESC=C(CN[C@@H]1C(C)O[C@@H](O[C@H]2C(COC)O[C@@H](O[C@H]3C(COC)OC(NC(=O)CCC(=O)OCC4c5ccccc5-c5ccccc54)C(OC)[C@@H]3OC)C(OC)[C@@H]2OC)C(OC)[C@@H]1OC)CSCC(=O)NCC(=O)NC1OC(COC)[C@H](O[C@@H]2OC(COC)[C@H](O[C@@H]3OC(C)[C@@H](NC(=O)CSCC(=O)NCC(=O)NC4OC(COC)[C@H](O[C@@H]5OC(COC)[C@H](O[C@@H]6OC(C)[C@@H](NC(=O)CSC(C)=O)[C@@H](OC)C6OC)[C@@H](OC)C5OC)[C@@H](OC)C4OC)[C@@H](OC)C3OC)[C@@H](OC)C2OC)[C@@H](OC)C1OC
InChIInChI=1S/C114H182N8O49S3/c1-55(40-117-79-56(2)157-109(100(150-24)88(79)138-12)166-85-68(47-135-9)163-112(103(153-27)94(85)144-18)169-82-65(44-132-6)160-106(97(147-21)91(82)141-15)120-71(124)38-39-78(131)156-43-64-62-36-32-30-34-60(62)61-35-31-33-37-63(61)64)50-172-51-74(127)115-41-72(125)121-107-98(148-22)92(142-16)83(66(161-107)45-133-7)170-113-104(154-28)95(145-19)86(69(164-113)48-136-10)167-110-101(151-25)89(139-13)80(57(3)158-110)118-76(129)53-173-52-75(128)116-42-73(126)122-108-99(149-23)93(143-17)84(67(162-108)46-134-8)171-114-105(155-29)96(146-20)87(70(165-114)49-137-11)168-111-102(152-26)90(140-14)81(58(4)159-111)119-77(130)54-174-59(5)123/h30-37,56-58,64-70,79-114,117H,1,38-54H2,2-29H3,(H,115,127)(H,116,128)(H,118,129)(H,119,130)(H,120,124)(H,121,125)(H,122,126)/t56?,57?,58?,65?,66?,67?,68?,69?,70?,79-,80-,81-,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109+,110+,111+,112+,113+,114+/m1/s1
InChIKeyNDKDWRBQJOPVQC-UHJOYCOGSA-N
MW2544.92 g/mol
LogP-1.02
Rot. Bonds69

About 9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate

9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate (PubChem CID 123945239) has the molecular formula C114H182N8O49S3 and a molecular weight of 2544.92 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate
PubChem CID123945239
Molecular FormulaC114H182N8O49S3
Molecular Weight2544.92 g/mol
Exact Mass2543.12
IUPAC Name9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate
SMILESC=C(CN[C@@H]1C(C)O[C@@H](O[C@H]2C(COC)O[C@@H](O[C@H]3C(COC)OC(NC(=O)CCC(=O)OCC4c5ccccc5-c5ccccc54)C(OC)[C@@H]3OC)C(OC)[C@@H]2OC)C(OC)[C@@H]1OC)CSCC(=O)NCC(=O)NC1OC(COC)[C@H](O[C@@H]2OC(COC)[C@H](O[C@@H]3OC(C)[C@@H](NC(=O)CSCC(=O)NCC(=O)NC4OC(COC)[C@H](O[C@@H]5OC(COC)[C@H](O[C@@H]6OC(C)[C@@H](NC(=O)CSC(C)=O)[C@@H](OC)C6OC)[C@@H](OC)C5OC)[C@@H](OC)C4OC)[C@@H](OC)C3OC)[C@@H](OC)C2OC)[C@@H](OC)C1OC
InChIInChI=1S/C114H182N8O49S3/c1-55(40-117-79-56(2)157-109(100(150-24)88(79)138-12)166-85-68(47-135-9)163-112(103(153-27)94(85)144-18)169-82-65(44-132-6)160-106(97(147-21)91(82)141-15)120-71(124)38-39-78(131)156-43-64-62-36-32-30-34-60(62)61-35-31-33-37-63(61)64)50-172-51-74(127)115-41-72(125)121-107-98(148-22)92(142-16)83(66(161-107)45-133-7)170-113-104(154-28)95(145-19)86(69(164-113)48-136-10)167-110-101(151-25)89(139-13)80(57(3)158-110)118-76(129)53-173-52-75(128)116-42-73(126)122-108-99(149-23)93(143-17)84(67(162-108)46-134-8)171-114-105(155-29)96(146-20)87(70(165-114)49-137-11)168-111-102(152-26)90(140-14)81(58(4)159-111)119-77(130)54-174-59(5)123/h30-37,56-58,64-70,79-114,117H,1,38-54H2,2-29H3,(H,115,127)(H,116,128)(H,118,129)(H,119,130)(H,120,124)(H,121,125)(H,122,126)/t56?,57?,58?,65?,66?,67?,68?,69?,70?,79-,80-,81-,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109+,110+,111+,112+,113+,114+/m1/s1
InChIKeyNDKDWRBQJOPVQC-UHJOYCOGSA-N
XLogP-1.02
TPSA619.07 Ų
H-Bond Donors8
H-Bond Acceptors53
Rotatable Bonds69
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002544.92
LogP ≤ 5-1.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[2-[[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[5-[[2-[[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[5-[[2-[[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]carbamoyl]-1,2-dihydrotriazol-3-yl]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]carbamoyl]-1,2-dihydrotriazol-3-yl]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]carbamate
CID 58373002
N-[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-4-oxohex-5-ynamide
CID 123818064
N-[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-3-[2-[[(3R)-6-[6-[6-[[2-[[2-[[2-[[5-[5-[(5R)-5-[[2-[3-[[5-[5-[(5R)-5-acetamido-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-3-oxopropyl]-3,4-dioxocyclobuten-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]acetyl]amino]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]amino]-3,4-dioxocyclobuten-1-yl]propanamide
CID 159435740
2-amino-N-[(4S,5S)-5-[(2S,4S,5S)-5-[(2S,4S,5S)-5-[[(1R,4R,5S)-4-(hydroxymethyl)-5,6-dimethoxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]acetamide
CID 58372995
9H-fluoren-9-ylmethyl N-[2-[4,6-diacetamido-3-[6-[[[2-[2-[2-[2-[[6-[4,6-diacetamido-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-methoxycyclohexyl]oxy-5-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]methylamino]-2-oxoethyl]sulfanylethoxy]ethylsulfanyl]acetyl]amino]methyl]-4,5-bis(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)cyclohexyl]oxy-3-(hydroxymethyl)-5-methoxy-6-(methoxymethyl)oxan-4-yl]carbamate
CID 58373004
2-amino-N-[(4R,5R)-4,5-dimethoxy-6-(methoxymethyl)-2-methyloxan-3-yl]acetamide
CID 58679026
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3S,4R,5R,6S)-6-methyl-3-[(4-methylphenyl)methoxy]-4,5-bis(4-oxopentanoyloxy)oxan-2-yl]oxymethyl]-4,5-bis[(4-methylphenyl)methoxy]oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 177435382
(2R,3R,4S,5R,6R)-3,5-dimethoxy-2-(methoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 24744907
9H-fluoren-9-ylmethyl N-[2-(cycloheptylamino)-2-oxoethyl]carbamate
CID 170794400
9H-fluoren-9-ylmethyl 3-hydroxy-3-(methoxymethyl)azetidine-1-carboxylate
CID 130962442
[(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 90690520
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]pentanoate
CID 11050960

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate (CID 123945239) is 9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate is C=C(CN[C@@H]1C(C)O[C@@H](O[C@H]2C(COC)O[C@@H](O[C@H]3C(COC)OC(NC(=O)CCC(=O)OCC4c5ccccc5-c5ccccc54)C(OC)[C@@H]3OC)C(OC)[C@@H]2OC)C(OC)[C@@H]1OC)CSCC(=O)NCC(=O)NC1OC(COC)[C@H](O[C@@H]2OC(COC)[C@H](O[C@@H]3OC(C)[C@@H](NC(=O)CSCC(=O)NCC(=O)NC4OC(COC)[C@H](O[C@@H]5OC(COC)[C@H](O[C@@H]6OC(C)[C@@H](NC(=O)CSC(C)=O)[C@@H](OC)C6OC)[C@@H](OC)C5OC)[C@@H](OC)C4OC)[C@@H](OC)C3OC)[C@@H](OC)C2OC)[C@@H](OC)C1OC.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate?
The InChIKey is NDKDWRBQJOPVQC-UHJOYCOGSA-N. The full InChI is InChI=1S/C114H182N8O49S3/c1-55(40-117-79-56(2)157-109(100(150-24)88(79)138-12)166-85-68(47-135-9)163-112(103(153-27)94(85)144-18)169-82-65(44-132-6)160-106(97(147-21)91(82)141-15)120-71(124)38-39-78(131)156-43-64-62-36-32-30-34-60(62)61-35-31-33-37-63(61)64)50-172-51-74(127)115-41-72(125)121-107-98(148-22)92(142-16)83(66(161-107)45-133-7)170-113-104(154-28)95(145-19)86(69(164-113)48-136-10)167-110-101(151-25)89(139-13)80(57(3)158-110)118-76(129)53-173-52-75(128)116-42-73(126)122-108-99(149-23)93(143-17)84(67(162-108)46-134-8)171-114-105(155-29)96(146-20)87(70(165-114)49-137-11)168-111-102(152-26)90(140-14)81(58(4)159-111)119-77(130)54-174-59(5)123/h30-37,56-58,64-70,79-114,117H,1,38-54H2,2-29H3,(H,115,127)(H,116,128)(H,118,129)(H,119,130)(H,120,124)(H,121,125)(H,122,126)/t56?,57?,58?,65?,66?,67?,68?,69?,70?,79-,80-,81-,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108?,109+,110+,111+,112+,113+,114+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate?
9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate has a molecular weight of 2544.92 g/mol, XLogP of -1.02, 69 rotatable bonds, 8 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[2-[[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[[2-[2-[[2-[[(4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-5-[(2-acetylsulfanylacetyl)amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetyl]amino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]sulfanylmethyl]prop-2-enylamino]-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 123945239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).