[2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate — IUPAC name, SMILES, InChIKey & properties

Name: [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate

[2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 90149089) has the molecular formula C69H92N2O18 and a molecular weight of 1237.49 g/mol. Its IUPAC name is [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name	[2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate
PubChem CID	90149089
Molecular Formula	C69H92N2O18
Molecular Weight	1237.49 g/mol
Exact Mass	1236.63
IUPAC Name	[2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate
SMILES	COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3OC(C)=O)OCC(OC(=O)NCCCCCCNC(=O)OCC3c4ccccc4-c4ccccc43)C2O)cc1
InChI	InChI=1S/C69H92N2O18/c1-39(2)20-27-54(74)40(3)69(80)57(35-53-50-26-23-43-34-44(73)28-30-67(43,5)52(50)29-31-68(53,69)6)87-64-61(85-41(4)72)59(55(75)37-82-64)89-63-60(88-62(77)42-21-24-45(81-7)25-22-42)58(76)56(38-83-63)86-66(79)71-33-15-9-8-14-32-70-65(78)84-36-51-48-18-12-10-16-46(48)47-17-11-13-19-49(47)51/h10-13,16-19,21-25,39-40,44,50-53,55-61,63-64,73,75-76,80H,8-9,14-15,20,26-38H2,1-7H3,(H,70,78)(H,71,79)/t40-,44+,50-,52?,53+,55?,56?,57+,58?,59?,60?,61?,63?,64?,67+,68+,69-/m1/s1
InChIKey	FYSQPSFXDGUUJL-MGMIYFOZSA-N
XLogP	8.86
TPSA	273.40 Å²
H-Bond Donors	6
H-Bond Acceptors	18
Rotatable Bonds	23
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1237.49
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate?

The IUPAC name of [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate (CID 90149089) is [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate.

What is the SMILES notation for [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate?

The canonical SMILES for [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3OC(C)=O)OCC(OC(=O)NCCCCCCNC(=O)OCC3c4ccccc4-c4ccccc43)C2O)cc1.

What is the InChIKey of [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate?

The InChIKey is FYSQPSFXDGUUJL-MGMIYFOZSA-N. The full InChI is InChI=1S/C69H92N2O18/c1-39(2)20-27-54(74)40(3)69(80)57(35-53-50-26-23-43-34-44(73)28-30-67(43,5)52(50)29-31-68(53,69)6)87-64-61(85-41(4)72)59(55(75)37-82-64)89-63-60(88-62(77)42-21-24-45(81-7)25-22-42)58(76)56(38-83-63)86-66(79)71-33-15-9-8-14-32-70-65(78)84-36-51-48-18-12-10-16-46(48)47-17-11-13-19-49(47)51/h10-13,16-19,21-25,39-40,44,50-53,55-61,63-64,73,75-76,80H,8-9,14-15,20,26-38H2,1-7H3,(H,70,78)(H,71,79)/t40-,44+,50-,52?,53+,55?,56?,57+,58?,59?,60?,61?,63?,64?,67+,68+,69-/m1/s1.

What are the key properties of [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate?

Where does this data come from?

All data for [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 90149089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).