[(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate

C30H50O5 — CID 162959528

IUPAC[(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@@H](O)[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]12C
InChIInChI=1S/C30H50O5/c1-16(2)17(3)8-9-18(4)25-24(33)15-23-22-11-10-20-14-21(32)12-13-29(20,6)26(22)27(34)28(30(23,25)7)35-19(5)31/h10,16-18,21-28,32-34H,8-9,11-15H2,1-7H3/t17-,18-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30+/m1/s1
InChIKeyNLHKKMMSHLDPKW-INZSIQFMSA-N
MW490.73 g/mol
LogP5.12
Rot. Bonds6

About [(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate

[(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 162959528) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is [(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
PubChem CID162959528
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name[(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@@H](O)[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]12C
InChIInChI=1S/C30H50O5/c1-16(2)17(3)8-9-18(4)25-24(33)15-23-22-11-10-20-14-21(32)12-13-29(20,6)26(22)27(34)28(30(23,25)7)35-19(5)31/h10,16-18,21-28,32-34H,8-9,11-15H2,1-7H3/t17-,18-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30+/m1/s1
InChIKeyNLHKKMMSHLDPKW-INZSIQFMSA-N
XLogP5.12
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate with MolForge

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Related Compounds

(3S,8S,9R,10R,11R,13S,14R,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol
CID 162984333
(10R,13R)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 58691107
(3S,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163959849
(3S,8R,9R,10R,13S,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163015457
[(3S,8R,9S,10R,12R,13R,14S,17R)-3-hydroxy-17-(4-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 11091971
[(3S,8R,9S,10R,12R,13R,14S,17R)-3-hydroxy-17-[(2R,4R,5R)-4-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 162939593
[(3S,8R,9S,10R,12R,13R,14S,17R)-3-hydroxy-17-[(2R,4R,5S)-4-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 162939594
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13019955
[(3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99600728
[(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 21140659
(3R,8S,9S,10R,11S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16,17-tetrol
CID 24967252
[(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 70632674

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (CID 162959528) is [(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is CC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2C[C@@H](O)[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]12C.
What is the InChIKey of [(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?
The InChIKey is NLHKKMMSHLDPKW-INZSIQFMSA-N. The full InChI is InChI=1S/C30H50O5/c1-16(2)17(3)8-9-18(4)25-24(33)15-23-22-11-10-20-14-21(32)12-13-29(20,6)26(22)27(34)28(30(23,25)7)35-19(5)31/h10,16-18,21-28,32-34H,8-9,11-15H2,1-7H3/t17-,18-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30+/m1/s1.
What are the key properties of [(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?
[(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 490.73 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,11R,12S,13S,14S,16R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,11,16-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 162959528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).