18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid

C45H80O3 — CID 54504785

IUPAC18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)C3(CCCCCCCCCCCCCCCC=CC(=O)O)CC[C@]12C
InChIInChI=1S/C45H80O3/c1-35(2)22-21-23-36(3)39-27-28-40-41-26-25-37-34-38(46)29-31-44(37,5)45(41,33-32-43(39,40)4)30-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-24-42(47)48/h19,24,35-41,46H,6-18,20-23,25-34H2,1-5H3,(H,47,48)/t36-,37?,38?,39-,40+,41+,43-,44+,45?/m1/s1
InChIKeyYEXRPOAVVWJZNK-UPFPVRQFSA-N
MW669.13 g/mol
LogP13.33
Rot. Bonds22

About 18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid

18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid (PubChem CID 54504785) has the molecular formula C45H80O3 and a molecular weight of 669.13 g/mol. Its IUPAC name is 18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid.

Molecular Properties

Compound Name18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid
PubChem CID54504785
Molecular FormulaC45H80O3
Molecular Weight669.13 g/mol
Exact Mass668.61
IUPAC Name18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)C3(CCCCCCCCCCCCCCCC=CC(=O)O)CC[C@]12C
InChIInChI=1S/C45H80O3/c1-35(2)22-21-23-36(3)39-27-28-40-41-26-25-37-34-38(46)29-31-44(37,5)45(41,33-32-43(39,40)4)30-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-24-42(47)48/h19,24,35-41,46H,6-18,20-23,25-34H2,1-5H3,(H,47,48)/t36-,37?,38?,39-,40+,41+,43-,44+,45?/m1/s1
InChIKeyYEXRPOAVVWJZNK-UPFPVRQFSA-N
XLogP13.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.13
LogP ≤ 513.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid with MolForge

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Related Compounds

(E)-16-[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-9-yl]hexadec-2-enoic acid
CID 67706992
(8S,9R,10S,13R,14S,17R)-9-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 57319926
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447
(3R,5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45044206
5-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]dodec-2-enoic acid
CID 56998729
(E)-6-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 86735944
(1S,2R,5R,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.01,3.02,7.011,15]heptadecan-5-ol
CID 165416361
(4R)-2,2-dideuterio-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 160874420
(9Z,12Z)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]octadeca-9,12-dienoic acid
CID 141113267
3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 3552843

Frequently Asked Questions

What is the IUPAC name of 18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid?
The IUPAC name of 18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid (CID 54504785) is 18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid.
What is the SMILES notation for 18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid?
The canonical SMILES for 18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)C3(CCCCCCCCCCCCCCCC=CC(=O)O)CC[C@]12C.
What is the InChIKey of 18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid?
The InChIKey is YEXRPOAVVWJZNK-UPFPVRQFSA-N. The full InChI is InChI=1S/C45H80O3/c1-35(2)22-21-23-36(3)39-27-28-40-41-26-25-37-34-38(46)29-31-44(37,5)45(41,33-32-43(39,40)4)30-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-24-42(47)48/h19,24,35-41,46H,6-18,20-23,25-34H2,1-5H3,(H,47,48)/t36-,37?,38?,39-,40+,41+,43-,44+,45?/m1/s1.
What are the key properties of 18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid?
18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid has a molecular weight of 669.13 g/mol, XLogP of 13.33, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(8S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-yl]octadec-2-enoic acid is sourced from PubChem (CID 54504785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).