[(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C32H52O2 — CID 23255198

IUPAC[(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CCC2=C(CC[C@@H]3[C@@]2(C)CC[C@]2(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]32C)C1(C)C
InChIInChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-17-18-32(9)27-15-13-25-26(30(27,7)19-20-31(24,32)8)14-16-28(29(25,5)6)34-23(4)33/h11,22,24,27-28H,10,12-20H2,1-9H3/t22-,24-,27-,28+,30+,31-,32+/m1/s1
InChIKeyDHGVWGARJILKCU-APGGITPZSA-N
MW468.77 g/mol
LogP9.05
Rot. Bonds5

About [(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 23255198) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is [(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID23255198
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Name[(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CCC2=C(CC[C@@H]3[C@@]2(C)CC[C@]2(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]32C)C1(C)C
InChIInChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-17-18-32(9)27-15-13-25-26(30(27,7)19-20-31(24,32)8)14-16-28(29(25,5)6)34-23(4)33/h11,22,24,27-28H,10,12-20H2,1-9H3/t22-,24-,27-,28+,30+,31-,32+/m1/s1
InChIKeyDHGVWGARJILKCU-APGGITPZSA-N
XLogP9.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,5S,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 51669122
[(3S,8S,9R,10S,13S,14R,17S)-4,4,9,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14587398
[(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22211597
[(3S,5R,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate
CID 155097706
[4,5-dihydroxy-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162852751
[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 165354405
(2S)-2-[(3R,5S,10S,13S,14S,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 124909747
(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 22814805
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-pyrrolidine-2-carboxylate
CID 139425418
(10S,13S,14R,17R)-3-bromo-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 22849762
(3S,5R,10S,13R,14R,17R)-3-(methoxymethoxy)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 156865532
(1S,3R,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 163000437

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 23255198) is [(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CCC2=C(CC[C@@H]3[C@@]2(C)CC[C@]2(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]32C)C1(C)C.
What is the InChIKey of [(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is DHGVWGARJILKCU-APGGITPZSA-N. The full InChI is InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-17-18-32(9)27-15-13-25-26(30(27,7)19-20-31(24,32)8)14-16-28(29(25,5)6)34-23(4)33/h11,22,24,27-28H,10,12-20H2,1-9H3/t22-,24-,27-,28+,30+,31-,32+/m1/s1.
What are the key properties of [(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 468.77 g/mol, XLogP of 9.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 23255198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).