[(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate

C30H48O4 — CID 163113688

IUPAC[(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@H](O)C[C@]12C)C(C)C
InChIInChI=1S/C30H48O4/c1-17(2)18(3)8-9-19(4)24-12-13-25-23-11-10-21-14-22(32)15-27(34-20(5)31)30(21,7)28(23)26(33)16-29(24,25)6/h10,17,19,22-28,32-33H,3,8-9,11-16H2,1-2,4-7H3/t19-,22-,23+,24-,25+,26-,27+,28-,29-,30-/m1/s1
InChIKeySWEORKIKYRCFFJ-JJSPWGGWSA-N
MW472.71 g/mol
LogP6.07
Rot. Bonds6

About [(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate

[(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate (PubChem CID 163113688) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is [(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate
PubChem CID163113688
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name[(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@H](O)C[C@]12C)C(C)C
InChIInChI=1S/C30H48O4/c1-17(2)18(3)8-9-19(4)24-12-13-25-23-11-10-21-14-22(32)15-27(34-20(5)31)30(21,7)28(23)26(33)16-29(24,25)6/h10,17,19,22-28,32-33H,3,8-9,11-16H2,1-2,4-7H3/t19-,22-,23+,24-,25+,26-,27+,28-,29-,30-/m1/s1
InChIKeySWEORKIKYRCFFJ-JJSPWGGWSA-N
XLogP6.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate with MolForge

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Related Compounds

[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 122229384
(1S,3R,8S,10R,11R,13S,14S)-3-acetyloxy-1,11-dihydroxy-10-methyl-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-13-carboxylic acid
CID 50989909
(1S,3R,10R,11R,13S)-1,3,11-trihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 22832238
(1S,3R,8S,9S,10R,13R,14S,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-1,3-diol
CID 25194640
[1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 74397415
(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
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57301562
(3S,8S,9S,10R,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 57154075
(1S,3R,8S,9S,10R,11R,13S,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-1,3,11-trihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 162988419
[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-hydroxyacetate
CID 175555374
methyl (5R)-5-[(1S,3R,8S,9S,10R,13R,14S,17R)-1,3-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-difluorohexanoate
CID 54493171
(3S,8S,9S,10R,11S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 145439254

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate?
The IUPAC name of [(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate (CID 163113688) is [(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate.
What is the SMILES notation for [(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate?
The canonical SMILES for [(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate is C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@H](O)C[C@]12C)C(C)C.
What is the InChIKey of [(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate?
The InChIKey is SWEORKIKYRCFFJ-JJSPWGGWSA-N. The full InChI is InChI=1S/C30H48O4/c1-17(2)18(3)8-9-19(4)24-12-13-25-23-11-10-21-14-22(32)15-27(34-20(5)31)30(21,7)28(23)26(33)16-29(24,25)6/h10,17,19,22-28,32-33H,3,8-9,11-16H2,1-2,4-7H3/t19-,22-,23+,24-,25+,26-,27+,28-,29-,30-/m1/s1.
What are the key properties of [(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate?
[(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate has a molecular weight of 472.71 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-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]phenanthren-1-yl] acetate is sourced from PubChem (CID 163113688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).