11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid

C36H48O4 — CID 57256162

IUPAC11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid
SMILESC[C@@]12CCCC1C1C(C=CCCCCCCCCC(=O)O)Cc3cc(OCc4ccccc4)c(O)cc3C1CC2
InChIInChI=1S/C36H48O4/c1-36-20-13-17-31(36)35-27(16-11-6-4-2-3-5-7-12-18-34(38)39)22-28-23-33(40-25-26-14-9-8-10-15-26)32(37)24-30(28)29(35)19-21-36/h8-11,14-16,23-24,27,29,31,35,37H,2-7,12-13,17-22,25H2,1H3,(H,38,39)/t27?,29?,31?,35?,36-/m0/s1
InChIKeyJGFXFZDSGJWSKI-JELFGXDTSA-N
MW544.78 g/mol
LogP9.21
Rot. Bonds13

About 11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid

11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid (PubChem CID 57256162) has the molecular formula C36H48O4 and a molecular weight of 544.78 g/mol. Its IUPAC name is 11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid.

Molecular Properties

Compound Name11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid
PubChem CID57256162
Molecular FormulaC36H48O4
Molecular Weight544.78 g/mol
Exact Mass544.36
IUPAC Name11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid
SMILESC[C@@]12CCCC1C1C(C=CCCCCCCCCC(=O)O)Cc3cc(OCc4ccccc4)c(O)cc3C1CC2
InChIInChI=1S/C36H48O4/c1-36-20-13-17-31(36)35-27(16-11-6-4-2-3-5-7-12-18-34(38)39)22-28-23-33(40-25-26-14-9-8-10-15-26)32(37)24-30(28)29(35)19-21-36/h8-11,14-16,23-24,27,29,31,35,37H,2-7,12-13,17-22,25H2,1H3,(H,38,39)/t27?,29?,31?,35?,36-/m0/s1
InChIKeyJGFXFZDSGJWSKI-JELFGXDTSA-N
XLogP9.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid?
The IUPAC name of 11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid (CID 57256162) is 11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid.
What is the SMILES notation for 11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid?
The canonical SMILES for 11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid is C[C@@]12CCCC1C1C(C=CCCCCCCCCC(=O)O)Cc3cc(OCc4ccccc4)c(O)cc3C1CC2.
What is the InChIKey of 11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid?
The InChIKey is JGFXFZDSGJWSKI-JELFGXDTSA-N. The full InChI is InChI=1S/C36H48O4/c1-36-20-13-17-31(36)35-27(16-11-6-4-2-3-5-7-12-18-34(38)39)22-28-23-33(40-25-26-14-9-8-10-15-26)32(37)24-30(28)29(35)19-21-36/h8-11,14-16,23-24,27,29,31,35,37H,2-7,12-13,17-22,25H2,1H3,(H,38,39)/t27?,29?,31?,35?,36-/m0/s1.
What are the key properties of 11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid?
11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid has a molecular weight of 544.78 g/mol, XLogP of 9.21, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid is sourced from PubChem (CID 57256162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).