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

C21H34O3 — CID 88801555

IUPAC(8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESCOC1CC[C@@]2(C=O)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(OC)CC[C@@H]32)C1
InChIInChI=1S/C21H34O3/c1-20-10-9-18-16(17(20)6-7-19(20)24-3)5-4-14-12-15(23-2)8-11-21(14,18)13-22/h13-19H,4-12H2,1-3H3/t14?,15?,16-,17-,18+,19?,20-,21+/m0/s1
InChIKeyVLBZGNTZFPOVNP-QGTJMSNLSA-N
MW334.50 g/mol
LogP4.24
Rot. Bonds3

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

(8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 88801555) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID88801555
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESCOC1CC[C@@]2(C=O)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(OC)CC[C@@H]32)C1
InChIInChI=1S/C21H34O3/c1-20-10-9-18-16(17(20)6-7-19(20)24-3)5-4-14-12-15(23-2)8-11-21(14,18)13-22/h13-19H,4-12H2,1-3H3/t14?,15?,16-,17-,18+,19?,20-,21+/m0/s1
InChIKeyVLBZGNTZFPOVNP-QGTJMSNLSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,5S,8S,9S,10R,13S,14S,17S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88801553
[(8R,9S,10S,13S,14S)-17-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 22295342
[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 14454634
[(8R,9S,10S,13S,14S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 22211578
[(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 14454630
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002
3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane
CID 156740962
(3R,5R,8R,9S,10S,13S,14S,17S)-17-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70070140
(3R,5S,8S,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 69245818
(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910
1-[(6R,14S,17R,19S)-17-methoxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl]ethanone
CID 142981720
[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 118437353

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The IUPAC name of (8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 88801555) is (8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.
What is the SMILES notation for (8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The canonical SMILES for (8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is COC1CC[C@@]2(C=O)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(OC)CC[C@@H]32)C1.
What is the InChIKey of (8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The InChIKey is VLBZGNTZFPOVNP-QGTJMSNLSA-N. The full InChI is InChI=1S/C21H34O3/c1-20-10-9-18-16(17(20)6-7-19(20)24-3)5-4-14-12-15(23-2)8-11-21(14,18)13-22/h13-19H,4-12H2,1-3H3/t14?,15?,16-,17-,18+,19?,20-,21+/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
(8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 334.50 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-3,17-dimethoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 88801555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).