[(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate

C31H48O3 — CID 163185116

IUPAC[(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C\CC[C@H](C)[C@@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C31H48O3/c1-20(10-9-11-21(2)34-22(3)32)23-14-18-31(8)25-12-13-26-28(4,5)27(33)16-17-29(26,6)24(25)15-19-30(23,31)7/h11-12,20,23-24,26H,9-10,13-19H2,1-8H3/b21-11-/t20-,23-,24-,26-,29+,30-,31-/m0/s1
InChIKeyCPCFBZYFZIZZCJ-VNSULCCZSA-N
MW468.72 g/mol
LogP8.04
Rot. Bonds5

About [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate

[(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate (PubChem CID 163185116) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate
PubChem CID163185116
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name[(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C\CC[C@H](C)[C@@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C31H48O3/c1-20(10-9-11-21(2)34-22(3)32)23-14-18-31(8)25-12-13-26-28(4,5)27(33)16-17-29(26,6)24(25)15-19-30(23,31)7/h11-12,20,23-24,26H,9-10,13-19H2,1-8H3/b21-11-/t20-,23-,24-,26-,29+,30-,31-/m0/s1
InChIKeyCPCFBZYFZIZZCJ-VNSULCCZSA-N
XLogP8.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate with MolForge

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Related Compounds

[(6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] formate
CID 162820397
methyl (E,6S)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate
CID 154730928
(5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 91691424
17-(5-hydroxy-4-oxopentan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 74833868
3a,6,6,10a,12a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,5,5a,9,10,10b,11,12-decahydroindeno[5,4-g][2]benzoxepin-8-one
CID 162867782
(5S,9R,10R,13S,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163000835
(E,6S)-2-methyl-4-oxo-6-[(5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 125040455
(Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal
CID 5318310
17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162854895
(9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 53318193
(5R,9S,10R,13S,14S,17R)-17-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129317107
(5R,9R,10R,13S,14S)-17-[(2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 171319629

Frequently Asked Questions

What is the IUPAC name of [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate?
The IUPAC name of [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate (CID 163185116) is [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate.
What is the SMILES notation for [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate?
The canonical SMILES for [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate is CC(=O)O/C(C)=C\CC[C@H](C)[C@@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate?
The InChIKey is CPCFBZYFZIZZCJ-VNSULCCZSA-N. The full InChI is InChI=1S/C31H48O3/c1-20(10-9-11-21(2)34-22(3)32)23-14-18-31(8)25-12-13-26-28(4,5)27(33)16-17-29(26,6)24(25)15-19-30(23,31)7/h11-12,20,23-24,26H,9-10,13-19H2,1-8H3/b21-11-/t20-,23-,24-,26-,29+,30-,31-/m0/s1.
What are the key properties of [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate?
[(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate has a molecular weight of 468.72 g/mol, XLogP of 8.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate is sourced from PubChem (CID 163185116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).