[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C32H52O4 — CID 177458818

IUPAC[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@@H](C)C=C[C@H](O)C(C)(C)O)CC[C@]4(C)C3=CC[C@H]2C1(C)C
InChIInChI=1S/C32H52O4/c1-20(10-13-26(34)29(5,6)35)22-14-18-32(9)24-11-12-25-28(3,4)27(36-21(2)33)16-17-30(25,7)23(24)15-19-31(22,32)8/h10-11,13,20,22-23,25-27,34-35H,12,14-19H2,1-9H3/t20-,22-,23-,25-,26-,27-,30+,31-,32+/m0/s1
InChIKeyNMDZUXYHXRMLBJ-SSATWZGFSA-N
MW500.76 g/mol
LogP6.85
Rot. Bonds5

About [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 177458818) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID177458818
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@@H](C)C=C[C@H](O)C(C)(C)O)CC[C@]4(C)C3=CC[C@H]2C1(C)C
InChIInChI=1S/C32H52O4/c1-20(10-13-26(34)29(5,6)35)22-14-18-32(9)24-11-12-25-28(3,4)27(36-21(2)33)16-17-30(25,7)23(24)15-19-31(22,32)8/h10-11,13,20,22-23,25-27,34-35H,12,14-19H2,1-9H3/t20-,22-,23-,25-,26-,27-,30+,31-,32+/m0/s1
InChIKeyNMDZUXYHXRMLBJ-SSATWZGFSA-N
XLogP6.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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 [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(5R,9R,10R,13S,14S,17S)-17-[(E,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 56953858
[(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91692116
[(3S,5R,9S,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22211815
[(3S,4aR,6aS,6bS,8aR,11R,12S,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 90656889
3-[[3-[[(5R,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid
CID 174317935
[(3S,4aR,6aR,6bS,8aS,12aR,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-tetradecahydropicen-3-yl] acetate
CID 13019941
[(3S,4aR,6aR,6bS,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-tetradecahydropicen-3-yl] acetate
CID 51398128
[(3S,6aR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 5318302
(3S,4S,6S)-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-methylheptane-2,3,4-triol
CID 162910081
[(10R,13S,14S)-17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 146158226
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,3S,5S)-3,5,6-trihydroxy-6-methyl-4-oxoheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163173189
(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10623093

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 177458818) is [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@@H](C)C=C[C@H](O)C(C)(C)O)CC[C@]4(C)C3=CC[C@H]2C1(C)C.
What is the InChIKey of [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is NMDZUXYHXRMLBJ-SSATWZGFSA-N. The full InChI is InChI=1S/C32H52O4/c1-20(10-13-26(34)29(5,6)35)22-14-18-32(9)24-11-12-25-28(3,4)27(36-21(2)33)16-17-30(25,7)23(24)15-19-31(22,32)8/h10-11,13,20,22-23,25-27,34-35H,12,14-19H2,1-9H3/t20-,22-,23-,25-,26-,27-,30+,31-,32+/m0/s1.
What are the key properties of [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 500.76 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 177458818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).