[2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate

C32H54O5 — CID 101281503

IUPAC[2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate
SMILESCC(=O)OC(CC(C)C)CC(C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12CO
InChIInChI=1S/C32H54O5/c1-20(2)17-22(37-21(3)34)18-31(8,36)26-12-15-30(7)24-9-10-25-28(4,5)27(35)13-14-29(25,6)23(24)11-16-32(26,30)19-33/h11,20,22,24-27,33,35-36H,9-10,12-19H2,1-8H3/t22?,24-,25+,26-,27+,29-,30+,31?,32+/m1/s1
InChIKeyBSJYXPNUMSMHAQ-FZUPXEGWSA-N
MW518.78 g/mol
LogP6.04
Rot. Bonds7

About [2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate

[2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate (PubChem CID 101281503) has the molecular formula C32H54O5 and a molecular weight of 518.78 g/mol. Its IUPAC name is [2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate.

Molecular Properties

Compound Name[2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate
PubChem CID101281503
Molecular FormulaC32H54O5
Molecular Weight518.78 g/mol
Exact Mass518.40
IUPAC Name[2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate
SMILESCC(=O)OC(CC(C)C)CC(C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12CO
InChIInChI=1S/C32H54O5/c1-20(2)17-22(37-21(3)34)18-31(8,36)26-12-15-30(7)24-9-10-25-28(4,5)27(35)13-14-29(25,6)23(24)11-16-32(26,30)19-33/h11,20,22,24-27,33,35-36H,9-10,12-19H2,1-8H3/t22?,24-,25+,26-,27+,29-,30+,31?,32+/m1/s1
InChIKeyBSJYXPNUMSMHAQ-FZUPXEGWSA-N
XLogP6.04
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate with MolForge

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Related Compounds

17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163135460
(3S,6R)-6-[(3R,5R,8S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 100927686
[1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate
CID 123958911
(3S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162946202
3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162906198
(3R,3aR,5aR,5bS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162945646
[(1S)-2-hydroxy-1-[(2'S,4'S,6'R,8'R,9'R,10'R,14'S,17'S)-17'-hydroxy-2',8',10',14',18',18'-hexamethylspiro[1,3-dithiolane-2,3'-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-ene]-6'-yl]-2-methylpropyl] acetate
CID 58469092
(3S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157009909
[17-(5-hydroxy-5,6-dimethylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75306405
(1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 50990088
(E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 134815552
[2-hydroxy-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptan-3-yl] acetate
CID 162899131

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate?
The IUPAC name of [2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate (CID 101281503) is [2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate.
What is the SMILES notation for [2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate?
The canonical SMILES for [2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate is CC(=O)OC(CC(C)C)CC(C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12CO.
What is the InChIKey of [2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate?
The InChIKey is BSJYXPNUMSMHAQ-FZUPXEGWSA-N. The full InChI is InChI=1S/C32H54O5/c1-20(2)17-22(37-21(3)34)18-31(8,36)26-12-15-30(7)24-9-10-25-28(4,5)27(35)13-14-29(25,6)23(24)11-16-32(26,30)19-33/h11,20,22,24-27,33,35-36H,9-10,12-19H2,1-8H3/t22?,24-,25+,26-,27+,29-,30+,31?,32+/m1/s1.
What are the key properties of [2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate?
[2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate has a molecular weight of 518.78 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate is sourced from PubChem (CID 101281503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).