(3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid

C46H78N2O7 — CID 67781659

IUPAC(3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid
SMILESC=C(CO)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C46H78N2O7/c1-29(2)26-33(34(50)27-39(53)54)48-38(52)14-12-10-9-11-13-25-47-41(55)46-22-17-31(30(3)28-49)40(46)32-15-16-36-43(6)20-19-37(51)42(4,5)35(43)18-21-45(36,8)44(32,7)23-24-46/h29,31-37,40,49-51H,3,9-28H2,1-2,4-8H3,(H,47,55)(H,48,52)(H,53,54)/t31-,32+,33-,34-,35-,36?,37-,40+,43-,44+,45+,46-/m0/s1
InChIKeyDYPGLRNDZRTQCH-CQCQBYLVSA-N
MW771.14 g/mol
LogP7.80
Rot. Bonds17

About (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid

(3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid (PubChem CID 67781659) has the molecular formula C46H78N2O7 and a molecular weight of 771.14 g/mol. Its IUPAC name is (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid
PubChem CID67781659
Molecular FormulaC46H78N2O7
Molecular Weight771.14 g/mol
Exact Mass770.58
IUPAC Name(3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid
SMILESC=C(CO)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C46H78N2O7/c1-29(2)26-33(34(50)27-39(53)54)48-38(52)14-12-10-9-11-13-25-47-41(55)46-22-17-31(30(3)28-49)40(46)32-15-16-36-43(6)20-19-37(51)42(4,5)35(43)18-21-45(36,8)44(32,7)23-24-46/h29,31-37,40,49-51H,3,9-28H2,1-2,4-8H3,(H,47,55)(H,48,52)(H,53,54)/t31-,32+,33-,34-,35-,36?,37-,40+,43-,44+,45+,46-/m0/s1
InChIKeyDYPGLRNDZRTQCH-CQCQBYLVSA-N
XLogP7.80
TPSA156.19 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.14
LogP ≤ 57.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid?
The IUPAC name of (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid (CID 67781659) is (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid.
What is the SMILES notation for (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid?
The canonical SMILES for (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid is C=C(CO)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid?
The InChIKey is DYPGLRNDZRTQCH-CQCQBYLVSA-N. The full InChI is InChI=1S/C46H78N2O7/c1-29(2)26-33(34(50)27-39(53)54)48-38(52)14-12-10-9-11-13-25-47-41(55)46-22-17-31(30(3)28-49)40(46)32-15-16-36-43(6)20-19-37(51)42(4,5)35(43)18-21-45(36,8)44(32,7)23-24-46/h29,31-37,40,49-51H,3,9-28H2,1-2,4-8H3,(H,47,55)(H,48,52)(H,53,54)/t31-,32+,33-,34-,35-,36?,37-,40+,43-,44+,45+,46-/m0/s1.
What are the key properties of (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid?
(3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid has a molecular weight of 771.14 g/mol, XLogP of 7.80, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid is sourced from PubChem (CID 67781659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).