[6-(3,15-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-enyl] acetate

C32H52O4 — CID 162883206

IUPAC[6-(3,15-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-enyl] acetate
SMILESCC(=O)OCC(C)=CCCC(C)C1CC(O)C2(C)C1=CCC1C3(C)CCC(O)C(C)(C)C3CCC12C
InChIInChI=1S/C32H52O4/c1-20(19-36-22(3)33)10-9-11-21(2)23-18-28(35)32(8)24(23)12-13-26-30(6)16-15-27(34)29(4,5)25(30)14-17-31(26,32)7/h10,12,21,23,25-28,34-35H,9,11,13-19H2,1-8H3
InChIKeyRCFMRNLDKBIWNV-UHFFFAOYSA-N
MW500.76 g/mol
LogP6.85
Rot. Bonds6

About [6-(3,15-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-enyl] acetate

[6-(3,15-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-enyl] acetate (PubChem CID 162883206) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is [6-(3,15-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-enyl] acetate.

Molecular Properties

Compound Name[6-(3,15-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-enyl] acetate
PubChem CID162883206
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name[6-(3,15-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-enyl] acetate
SMILESCC(=O)OCC(C)=CCCC(C)C1CC(O)C2(C)C1=CCC1C3(C)CCC(O)C(C)(C)C3CCC12C
InChIInChI=1S/C32H52O4/c1-20(19-36-22(3)33)10-9-11-21(2)23-18-28(35)32(8)24(23)12-13-26-30(6)16-15-27(34)29(4,5)25(30)14-17-31(26,32)7/h10,12,21,23,25-28,34-35H,9,11,13-19H2,1-8H3
InChIKeyRCFMRNLDKBIWNV-UHFFFAOYSA-N
XLogP6.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-(3,15-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-enyl] acetate with MolForge

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Related Compounds

(E,6R)-6-[(3S,5R,8S,9S,10R,14R,17R)-3-acetyloxy-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 6479439
(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
(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
(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
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
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
(10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl)methyl acetate
CID 14777912
(4aS,6aR,6aR,6bR,10S,12aR)-6a-(acetyloxymethyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 10649497
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
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)hept-2-en-2-yl formate
CID 162853995
(3R,6aR,6bS,7R,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,7-diol
CID 67927963

Frequently Asked Questions

What is the IUPAC name of [6-(3,15-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-enyl] acetate?
The IUPAC name of [6-(3,15-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-enyl] acetate (CID 162883206) is [6-(3,15-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-enyl] acetate.
What is the SMILES notation for [6-(3,15-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-enyl] acetate?
The canonical SMILES for [6-(3,15-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-enyl] acetate is CC(=O)OCC(C)=CCCC(C)C1CC(O)C2(C)C1=CCC1C3(C)CCC(O)C(C)(C)C3CCC12C.
What is the InChIKey of [6-(3,15-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-enyl] acetate?
The InChIKey is RCFMRNLDKBIWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O4/c1-20(19-36-22(3)33)10-9-11-21(2)23-18-28(35)32(8)24(23)12-13-26-30(6)16-15-27(34)29(4,5)25(30)14-17-31(26,32)7/h10,12,21,23,25-28,34-35H,9,11,13-19H2,1-8H3.
What are the key properties of [6-(3,15-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-enyl] acetate?
[6-(3,15-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-enyl] acetate has a molecular weight of 500.76 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,15-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-enyl] acetate is sourced from PubChem (CID 162883206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).