[(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C32H46O4 — CID 124937188

IUPAC[(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@@H](c2ccc(C(C)C)oc2=O)[C@]1(C)CC3
InChIInChI=1S/C32H46O4/c1-19(2)25-11-9-21(28(34)36-25)22-13-17-32(8)24-10-12-26-29(4,5)27(35-20(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h9,11,19,22,26-27H,10,12-18H2,1-8H3/t22-,26+,27+,30+,31-,32-/m0/s1
InChIKeyHDMYAZKAEKOUTB-YTPNVTDISA-N
MW494.72 g/mol
LogP7.91
Rot. Bonds3

About [(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 124937188) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is [(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID124937188
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name[(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@@H](c2ccc(C(C)C)oc2=O)[C@]1(C)CC3
InChIInChI=1S/C32H46O4/c1-19(2)25-11-9-21(28(34)36-25)22-13-17-32(8)24-10-12-26-29(4,5)27(35-20(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h9,11,19,22,26-27H,10,12-18H2,1-8H3/t22-,26+,27+,30+,31-,32-/m0/s1
InChIKeyHDMYAZKAEKOUTB-YTPNVTDISA-N
XLogP7.91
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(2S)-2-[(3S,5R,10S,13R,14R,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]propanoic acid
CID 169088838
[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10950014
[17-(5,6-dimethylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 523631
4-[(10S,13R,14R)-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]pentanoic acid
CID 42648513
[(3S,10S,13R,14R,17R)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 155377117
[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169088728
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11145341
[(3S,5R,10S,13S,14S,17S)-17-[(2S,5R)-5-acetyloxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163050173
[(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
methyl (4R)-4-[(3S,5R,10S,13R,14R,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]pentanoate
CID 14506437
[(3S,5R,10S,13S,14S,17S)-17-[(E,2S)-5,6-dimethylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91748241
(Z)-but-2-ene;[4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142587442

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 124937188) is [(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@@H](c2ccc(C(C)C)oc2=O)[C@]1(C)CC3.
What is the InChIKey of [(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is HDMYAZKAEKOUTB-YTPNVTDISA-N. The full InChI is InChI=1S/C32H46O4/c1-19(2)25-11-9-21(28(34)36-25)22-13-17-32(8)24-10-12-26-29(4,5)27(35-20(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h9,11,19,22,26-27H,10,12-18H2,1-8H3/t22-,26+,27+,30+,31-,32-/m0/s1.
What are the key properties of [(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 494.72 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 124937188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).