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

C20H28O3 — CID 87654039

IUPAC(8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde
SMILESC[C@]12CCC(=O)CC1CC(C=O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H28O3/c1-19-7-5-14(22)10-13(19)9-12(11-21)18-15-3-4-17(23)20(15,2)8-6-16(18)19/h11-13,15-16,18H,3-10H2,1-2H3/t12?,13?,15-,16+,18-,19-,20-/m0/s1
InChIKeyJCUIARMPAVXQIX-IXDGVWMESA-N
MW316.44 g/mol
LogP3.59
Rot. Bonds1

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

(8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde (PubChem CID 87654039) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde
PubChem CID87654039
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde
SMILESC[C@]12CCC(=O)CC1CC(C=O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H28O3/c1-19-7-5-14(22)10-13(19)9-12(11-21)18-15-3-4-17(23)20(15,2)8-6-16(18)19/h11-13,15-16,18H,3-10H2,1-2H3/t12?,13?,15-,16+,18-,19-,20-/m0/s1
InChIKeyJCUIARMPAVXQIX-IXDGVWMESA-N
XLogP3.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69009514
(7R,8R,9S,10S,13S,14S)-7-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69008524
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(5R,8R,9R,10S,13S,14R)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 11868604
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(8R,9S,10S,13S,14S)-3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 57493600
(5S,7S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-[(E)-prop-1-enyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146487959
(3R,5R,7R,8S,9R,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028379
(5S,8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 10542413
(8R,9R,10S,13S,14S)-7-chloro-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 57254026
(5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3,17-dione
CID 11868825

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde?
The IUPAC name of (8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde (CID 87654039) is (8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde.
What is the SMILES notation for (8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde?
The canonical SMILES for (8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde is C[C@]12CCC(=O)CC1CC(C=O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde?
The InChIKey is JCUIARMPAVXQIX-IXDGVWMESA-N. The full InChI is InChI=1S/C20H28O3/c1-19-7-5-14(22)10-13(19)9-12(11-21)18-15-3-4-17(23)20(15,2)8-6-16(18)19/h11-13,15-16,18H,3-10H2,1-2H3/t12?,13?,15-,16+,18-,19-,20-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde?
(8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde has a molecular weight of 316.44 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde is sourced from PubChem (CID 87654039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).