(3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

C19H28O5 — CID 11695733

IUPAC(3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C(O)[C@@H](O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H28O5/c1-18-6-4-12-10(11(18)2-3-15(18)23)8-14(22)16-17(24)13(21)5-7-19(12,16)9-20/h9-13,15-17,21,23-24H,2-8H2,1H3/t10-,11-,12-,13-,15-,16-,17?,18-,19-/m0/s1
InChIKeyLOCSEESUQNRHHG-SHDQSNLHSA-N
MW336.43 g/mol
LogP1.08
Rot. Bonds1

About (3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

(3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 11695733) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

Compound Name(3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID11695733
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C(O)[C@@H](O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H28O5/c1-18-6-4-12-10(11(18)2-3-15(18)23)8-14(22)16-17(24)13(21)5-7-19(12,16)9-20/h9-13,15-17,21,23-24H,2-8H2,1H3/t10-,11-,12-,13-,15-,16-,17?,18-,19-/m0/s1
InChIKeyLOCSEESUQNRHHG-SHDQSNLHSA-N
XLogP1.08
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 579094
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 171344182
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 54572735
(5S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154369286
(8R,9R,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbaldehyde
CID 57180454
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 25171222
(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 71777561
(8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 67897975
17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 12850015
(8S,9R,10R,13S,14S)-5-fluoro-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 66959756
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The IUPAC name of (3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde (CID 11695733) is (3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.
What is the SMILES notation for (3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The canonical SMILES for (3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C(O)[C@@H](O)CC[C@@]43C=O)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The InChIKey is LOCSEESUQNRHHG-SHDQSNLHSA-N. The full InChI is InChI=1S/C19H28O5/c1-18-6-4-12-10(11(18)2-3-15(18)23)8-14(22)16-17(24)13(21)5-7-19(12,16)9-20/h9-13,15-17,21,23-24H,2-8H2,1H3/t10-,11-,12-,13-,15-,16-,17?,18-,19-/m0/s1.
What are the key properties of (3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
(3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 336.43 g/mol, XLogP of 1.08, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 11695733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).