(3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde

C21H32O5 — CID 11646280

IUPAC(3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
InChIInChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12-,13-,14-,15-,16+,17-,19+,20-,21+/m0/s1
InChIKeyYWTDWORQGPLRLL-STZJWPITSA-N
MW364.48 g/mol
LogP1.72
Rot. Bonds3

About (3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde

(3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde (PubChem CID 11646280) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde.

Molecular Properties

Compound Name(3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
PubChem CID11646280
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
InChIInChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12-,13-,14-,15-,16+,17-,19+,20-,21+/m0/s1
InChIKeyYWTDWORQGPLRLL-STZJWPITSA-N
XLogP1.72
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde with MolForge

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Related Compounds

1-[(3S,5S,8R,9R,10R,11R,13R,14R,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 133126714
2-hydroxy-1-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10125848
methyl (3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70583998
2-hydroxy-1-[(3R,5S,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134688051
2-hydroxy-1-[(3R,5R,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129449681
3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 11272
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 579941
(3S,5S,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 11551321
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 22216290
(3R,8S,10S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;methane
CID 142329984
(3S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid;(3S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 159988870
(3R,8S,9S,10S,11S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 154243881

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde?
The IUPAC name of (3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde (CID 11646280) is (3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde.
What is the SMILES notation for (3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde?
The canonical SMILES for (3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12.
What is the InChIKey of (3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde?
The InChIKey is YWTDWORQGPLRLL-STZJWPITSA-N. The full InChI is InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12-,13-,14-,15-,16+,17-,19+,20-,21+/m0/s1.
What are the key properties of (3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde?
(3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde has a molecular weight of 364.48 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde is sourced from PubChem (CID 11646280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).