(E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

C31H50O3 — CID 44558952

IUPAC(E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESC/C(=C\CC[C@H](C)[C@]1(C)CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O
InChIInChI=1S/C31H50O3/c1-20(26(33)34)10-9-11-21(2)29(6)18-19-30(7)23-12-13-24-27(3,4)25(32)15-16-28(24,5)22(23)14-17-31(29,30)8/h10,12,21-22,24-25,32H,9,11,13-19H2,1-8H3,(H,33,34)/b20-10+/t21-,22-,24-,25-,28+,29-,30+,31-/m0/s1
InChIKeyPSSOTMPEBLYOAS-MGULVPRESA-N
MW470.74 g/mol
LogP7.79
Rot. Bonds5

About (E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

(E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (PubChem CID 44558952) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is (E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
PubChem CID44558952
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name(E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESC/C(=C\CC[C@H](C)[C@]1(C)CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O
InChIInChI=1S/C31H50O3/c1-20(26(33)34)10-9-11-21(2)29(6)18-19-30(7)23-12-13-24-27(3,4)25(32)15-16-28(24,5)22(23)14-17-31(29,30)8/h10,12,21-22,24-25,32H,9,11,13-19H2,1-8H3,(H,33,34)/b20-10+/t21-,22-,24-,25-,28+,29-,30+,31-/m0/s1
InChIKeyPSSOTMPEBLYOAS-MGULVPRESA-N
XLogP7.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The IUPAC name of (E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (CID 44558952) is (E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The canonical SMILES for (E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is C/C(=C\CC[C@H](C)[C@]1(C)CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O.
What is the InChIKey of (E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The InChIKey is PSSOTMPEBLYOAS-MGULVPRESA-N. The full InChI is InChI=1S/C31H50O3/c1-20(26(33)34)10-9-11-21(2)29(6)18-19-30(7)23-12-13-24-27(3,4)25(32)15-16-28(24,5)22(23)14-17-31(29,30)8/h10,12,21-22,24-25,32H,9,11,13-19H2,1-8H3,(H,33,34)/b20-10+/t21-,22-,24-,25-,28+,29-,30+,31-/m0/s1.
What are the key properties of (E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
(E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid has a molecular weight of 470.74 g/mol, XLogP of 7.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-6-[(3S,5R,9R,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14,17-hexamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 44558952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).