(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

C43H74O3 — CID 67706992

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3(CCCCCCCCCCCCC/C=C/C(=O)O)CC[C@]12C
InChIInChI=1S/C43H74O3/c1-33(2)20-19-21-34(3)37-25-26-38-39-24-23-35-32-36(44)27-29-42(35,5)43(39,31-30-41(37,38)4)28-18-16-14-12-10-8-6-7-9-11-13-15-17-22-40(45)46/h17,22-23,33-34,36-39,44H,6-16,18-21,24-32H2,1-5H3,(H,45,46)/b22-17+/t34-,36+,37-,38+,39+,41-,42+,43+/m1/s1
InChIKeyQJTDBYNNPVVULV-VFNDQBQCSA-N
MW639.06 g/mol
LogP12.47
Rot. Bonds20

About (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

(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 (PubChem CID 67706992) has the molecular formula C43H74O3 and a molecular weight of 639.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67706992
Molecular FormulaC43H74O3
Molecular Weight639.06 g/mol
Exact Mass638.56
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3(CCCCCCCCCCCCC/C=C/C(=O)O)CC[C@]12C
InChIInChI=1S/C43H74O3/c1-33(2)20-19-21-34(3)37-25-26-38-39-24-23-35-32-36(44)27-29-42(35,5)43(39,31-30-41(37,38)4)28-18-16-14-12-10-8-6-7-9-11-13-15-17-22-40(45)46/h17,22-23,33-34,36-39,44H,6-16,18-21,24-32H2,1-5H3,(H,45,46)/b22-17+/t34-,36+,37-,38+,39+,41-,42+,43+/m1/s1
InChIKeyQJTDBYNNPVVULV-VFNDQBQCSA-N
XLogP12.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 512.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
acetic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 174346079
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrogen peroxide
CID 21120254
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propanoic acid
CID 66609786
butanedioic acid;bis((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol)
CID 25152414
tris(butanedioic acid);(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 175963738
(3S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171764280
(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124909225
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 304
(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7059635
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 638019
(3S,8S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171817101

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3(CCCCCCCCCCCCC/C=C/C(=O)O)CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is QJTDBYNNPVVULV-VFNDQBQCSA-N. The full InChI is InChI=1S/C43H74O3/c1-33(2)20-19-21-34(3)37-25-26-38-39-24-23-35-32-36(44)27-29-42(35,5)43(39,31-30-41(37,38)4)28-18-16-14-12-10-8-6-7-9-11-13-15-17-22-40(45)46/h17,22-23,33-34,36-39,44H,6-16,18-21,24-32H2,1-5H3,(H,45,46)/b22-17+/t34-,36+,37-,38+,39+,41-,42+,43+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 639.06 g/mol, XLogP of 12.47, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67706992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).