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

C30H46O3 — CID 22298498

IUPAC(E)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
SMILESC/C(=C\CCC(C)C1=C2C(C)CC3C(=CCC4C(C)(C)C(O)CCC34C)C2(C)CC1)C(=O)O
InChIInChI=1S/C30H46O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-30(7)22-11-12-24-28(4,5)25(31)14-16-29(24,6)23(22)17-20(3)26(21)30/h10-11,18,20,23-25,31H,8-9,12-17H2,1-7H3,(H,32,33)/b19-10+
InChIKeyKNYVORLBUHFUJF-VXLYETTFSA-N
MW454.70 g/mol
LogP7.32
Rot. Bonds5

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

(E)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (PubChem CID 22298498) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (E)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-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)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
PubChem CID22298498
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(E)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
SMILESC/C(=C\CCC(C)C1=C2C(C)CC3C(=CCC4C(C)(C)C(O)CCC34C)C2(C)CC1)C(=O)O
InChIInChI=1S/C30H46O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-30(7)22-11-12-24-28(4,5)25(31)14-16-29(24,6)23(22)17-20(3)26(21)30/h10-11,18,20,23-25,31H,8-9,12-17H2,1-7H3,(H,32,33)/b19-10+
InChIKeyKNYVORLBUHFUJF-VXLYETTFSA-N
XLogP7.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.32
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)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-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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Related Compounds

(E,6S)-6-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162964136
6-[(5S,9S,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 129316910
(Z,6R)-6-[(3R,10R,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 138625361
(E,6R)-6-[(3R,5R,9R,10R,12R,13R,14S,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132509781
(Z,6R)-2-methyl-6-[(5R,10S,12R,14S)-4,4,10,12,14-pentamethyl-3-oxo-2,5,6,7,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 162852990
(E,6R)-6-[(5R,9R,10R,12S,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132509789
2-[(3R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 25063117
methyl (Z,6R)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
CID 163061130
methyl 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate
CID 163061126
(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162912002
6-(1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 156602927
(E,6S)-6-[(1R,3S,5R,8S,9S,10S,14S,17S)-1,3-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 125416593

Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-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)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (CID 22298498) is (E)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-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)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-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)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid is C/C(=C\CCC(C)C1=C2C(C)CC3C(=CCC4C(C)(C)C(O)CCC34C)C2(C)CC1)C(=O)O.
What is the InChIKey of (E)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?
The InChIKey is KNYVORLBUHFUJF-VXLYETTFSA-N. The full InChI is InChI=1S/C30H46O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-30(7)22-11-12-24-28(4,5)25(31)14-16-29(24,6)23(22)17-20(3)26(21)30/h10-11,18,20,23-25,31H,8-9,12-17H2,1-7H3,(H,32,33)/b19-10+.
What are the key properties of (E)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-1,2,3,5,6,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?
(E)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-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 454.70 g/mol, XLogP of 7.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-hydroxy-4,4,10,12,14-pentamethyl-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 22298498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).