(1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone

C52H78N4O12S4 — CID 123199960

IUPAC(1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
SMILESCC1SC[C@H]2NC(=O)[C@@H](C(C)C)CC(=O)C[C@H](/C=C/CCSSCC/C=C/[C@H]3CC(=O)C[C@H](C(C)C)C(=O)N[C@@H]4CSC(C)C(CC4=O)C(=O)N[C@@H](C(C)C)C(=O)O3)OC(=O)[C@H](C(C)C)NC(=O)C1CC2=O
InChIInChI=1S/C52H78N4O12S4/c1-27(2)37-21-33(57)19-35(67-51(65)45(29(5)6)55-49(63)39-23-43(59)41(53-47(37)61)25-69-31(39)9)15-11-13-17-71-72-18-14-12-16-36-20-34(58)22-38(28(3)4)48(62)54-42-26-70-32(10)40(24-44(42)60)50(64)56-46(30(7)8)52(66)68-36/h11-12,15-16,27-32,35-42,45-46H,13-14,17-26H2,1-10H3,(H,53,61)(H,54,62)(H,55,63)(H,56,64)/b15-11+,16-12+/t31?,32?,35-,36-,37+,38+,39?,40?,41+,42+,45-,46-/m0/s1
InChIKeyFLVFVULFTMWCMA-FJBBFXGPSA-N
MW1079.48 g/mol
LogP6.03
Rot. Bonds13

About (1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone

(1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone (PubChem CID 123199960) has the molecular formula C52H78N4O12S4 and a molecular weight of 1079.48 g/mol. Its IUPAC name is (1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone.

Molecular Properties

Compound Name(1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
PubChem CID123199960
Molecular FormulaC52H78N4O12S4
Molecular Weight1079.48 g/mol
Exact Mass1078.45
IUPAC Name(1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
SMILESCC1SC[C@H]2NC(=O)[C@@H](C(C)C)CC(=O)C[C@H](/C=C/CCSSCC/C=C/[C@H]3CC(=O)C[C@H](C(C)C)C(=O)N[C@@H]4CSC(C)C(CC4=O)C(=O)N[C@@H](C(C)C)C(=O)O3)OC(=O)[C@H](C(C)C)NC(=O)C1CC2=O
InChIInChI=1S/C52H78N4O12S4/c1-27(2)37-21-33(57)19-35(67-51(65)45(29(5)6)55-49(63)39-23-43(59)41(53-47(37)61)25-69-31(39)9)15-11-13-17-71-72-18-14-12-16-36-20-34(58)22-38(28(3)4)48(62)54-42-26-70-32(10)40(24-44(42)60)50(64)56-46(30(7)8)52(66)68-36/h11-12,15-16,27-32,35-42,45-46H,13-14,17-26H2,1-10H3,(H,53,61)(H,54,62)(H,55,63)(H,56,64)/b15-11+,16-12+/t31?,32?,35-,36-,37+,38+,39?,40?,41+,42+,45-,46-/m0/s1
InChIKeyFLVFVULFTMWCMA-FJBBFXGPSA-N
XLogP6.03
TPSA237.28 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.48
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone with MolForge

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Related Compounds

(1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
CID 123911324
(1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
CID 58892986
(1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
CID 70878527
(1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone
CID 143470330
2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 91265533
(5S,8S,11S)-5-methyl-11-[(E)-4-[[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]disulfanyl]but-1-enyl]-8-propan-2-yl-3,10,17-trioxa-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 25257774
(4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione
CID 72943954
(6E)-6-ethylidene-3,12-di(propan-2-yl)-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 10302474
S-[(E)-4-[(6R,9S,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate
CID 23648187
(6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 88927603
(3S,6E,9S,12R,16S)-6-ethylidene-16-[(Z)-4-methylsulfanylbut-1-enyl]-9-(methylsulfanylmethyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 131955085
S-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
CID 73387453

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?
The IUPAC name of (1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone (CID 123199960) is (1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone.
What is the SMILES notation for (1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?
The canonical SMILES for (1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone is CC1SC[C@H]2NC(=O)[C@@H](C(C)C)CC(=O)C[C@H](/C=C/CCSSCC/C=C/[C@H]3CC(=O)C[C@H](C(C)C)C(=O)N[C@@H]4CSC(C)C(CC4=O)C(=O)N[C@@H](C(C)C)C(=O)O3)OC(=O)[C@H](C(C)C)NC(=O)C1CC2=O.
What is the InChIKey of (1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?
The InChIKey is FLVFVULFTMWCMA-FJBBFXGPSA-N. The full InChI is InChI=1S/C52H78N4O12S4/c1-27(2)37-21-33(57)19-35(67-51(65)45(29(5)6)55-49(63)39-23-43(59)41(53-47(37)61)25-69-31(39)9)15-11-13-17-71-72-18-14-12-16-36-20-34(58)22-38(28(3)4)48(62)54-42-26-70-32(10)40(24-44(42)60)50(64)56-46(30(7)8)52(66)68-36/h11-12,15-16,27-32,35-42,45-46H,13-14,17-26H2,1-10H3,(H,53,61)(H,54,62)(H,55,63)(H,56,64)/b15-11+,16-12+/t31?,32?,35-,36-,37+,38+,39?,40?,41+,42+,45-,46-/m0/s1.
What are the key properties of (1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?
(1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone has a molecular weight of 1079.48 g/mol, XLogP of 6.03, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone is sourced from PubChem (CID 123199960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).