6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid

C43H63NO5 — CID 155923853

IUPAC6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid
SMILESCC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C43H63NO5/c1-38(2)23-25-43(37(48)44-27-13-9-12-16-35(45)46)26-24-41(6)30(31(43)28-38)17-18-33-40(5)21-20-34(49-36(47)29-14-10-8-11-15-29)39(3,4)32(40)19-22-42(33,41)7/h8,10-11,14-15,17,31-34H,9,12-13,16,18-28H2,1-7H3,(H,44,48)(H,45,46)/t31?,32?,33?,34-,40-,41+,42+,43-/m0/s1
InChIKeyIVVRBAHJTHZPBZ-BMWGFGMPSA-N
MW673.98 g/mol
LogP9.77
Rot. Bonds9

About 6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid

6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid (PubChem CID 155923853) has the molecular formula C43H63NO5 and a molecular weight of 673.98 g/mol. Its IUPAC name is 6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid
PubChem CID155923853
Molecular FormulaC43H63NO5
Molecular Weight673.98 g/mol
Exact Mass673.47
IUPAC Name6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid
SMILESCC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C43H63NO5/c1-38(2)23-25-43(37(48)44-27-13-9-12-16-35(45)46)26-24-41(6)30(31(43)28-38)17-18-33-40(5)21-20-34(49-36(47)29-14-10-8-11-15-29)39(3,4)32(40)19-22-42(33,41)7/h8,10-11,14-15,17,31-34H,9,12-13,16,18-28H2,1-7H3,(H,44,48)(H,45,46)/t31?,32?,33?,34-,40-,41+,42+,43-/m0/s1
InChIKeyIVVRBAHJTHZPBZ-BMWGFGMPSA-N
XLogP9.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.98
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid (CID 155923853) is 6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid is CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of 6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid?
The InChIKey is IVVRBAHJTHZPBZ-BMWGFGMPSA-N. The full InChI is InChI=1S/C43H63NO5/c1-38(2)23-25-43(37(48)44-27-13-9-12-16-35(45)46)26-24-41(6)30(31(43)28-38)17-18-33-40(5)21-20-34(49-36(47)29-14-10-8-11-15-29)39(3,4)32(40)19-22-42(33,41)7/h8,10-11,14-15,17,31-34H,9,12-13,16,18-28H2,1-7H3,(H,44,48)(H,45,46)/t31?,32?,33?,34-,40-,41+,42+,43-/m0/s1.
What are the key properties of 6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid?
6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid has a molecular weight of 673.98 g/mol, XLogP of 9.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4aS,6aS,6bR,10S,12aR)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 155923853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).