(8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde

C21H28O3 — CID 88801345

IUPAC(8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILESCC1(C)CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C=O
InChIInChI=1S/C21H28O3/c1-19(2)11-14(23)10-13-4-5-15-16-6-7-18(24)20(16,3)9-8-17(15)21(13,19)12-22/h10,12,15-17H,4-9,11H2,1-3H3/t15-,16-,17-,20-,21-/m0/s1
InChIKeyCGMLRUNEDFADPZ-RNEDXHKXSA-N
MW328.45 g/mol
LogP3.90
Rot. Bonds1

About (8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde

(8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 88801345) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID88801345
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILESCC1(C)CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C=O
InChIInChI=1S/C21H28O3/c1-19(2)11-14(23)10-13-4-5-15-16-6-7-18(24)20(16,3)9-8-17(15)21(13,19)12-22/h10,12,15-17H,4-9,11H2,1-3H3/t15-,16-,17-,20-,21-/m0/s1
InChIKeyCGMLRUNEDFADPZ-RNEDXHKXSA-N
XLogP3.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9R,10S,13S,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 6545498
(8R,9R,10S,13R,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 908526
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88813576
(8R,9S,10S,13S,14S)-13-methyl-10-propan-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174602858
(8R,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 54293074
(1S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70584008
2,2-bis(hydroxymethyl)propane-1,3-diol;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174798854
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
(8S,9R,10R,13R,14R)-10,13-dimethyl-3-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124900921

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The IUPAC name of (8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde (CID 88801345) is (8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde.
What is the SMILES notation for (8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The canonical SMILES for (8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde is CC1(C)CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C=O.
What is the InChIKey of (8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
The InChIKey is CGMLRUNEDFADPZ-RNEDXHKXSA-N. The full InChI is InChI=1S/C21H28O3/c1-19(2)11-14(23)10-13-4-5-15-16-6-7-18(24)20(16,3)9-8-17(15)21(13,19)12-22/h10,12,15-17H,4-9,11H2,1-3H3/t15-,16-,17-,20-,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde?
(8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 328.45 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 88801345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).