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

C21H28O3 — CID 22797464

IUPAC(1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC[C@@H]1CC(=O)C=C2[C@@H](C)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C=O
InChIInChI=1S/C21H28O3/c1-12-8-15-16-4-5-19(24)20(16,3)7-6-17(15)21(11-22)13(2)9-14(23)10-18(12)21/h10-13,15-17H,4-9H2,1-3H3/t12-,13+,15-,16-,17-,20-,21+/m0/s1
InChIKeyGERRYFUCHUOYDH-UHGALHEZSA-N
MW328.45 g/mol
LogP3.76
Rot. Bonds1

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

(1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 22797464) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

Compound Name(1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID22797464
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC[C@@H]1CC(=O)C=C2[C@@H](C)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C=O
InChIInChI=1S/C21H28O3/c1-12-8-15-16-4-5-19(24)20(16,3)7-6-17(15)21(11-22)13(2)9-14(23)10-18(12)21/h10-13,15-17H,4-9H2,1-3H3/t12-,13+,15-,16-,17-,20-,21+/m0/s1
InChIKeyGERRYFUCHUOYDH-UHGALHEZSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(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,9R,10S,13S,14S)-10-(hydroxymethyl)-1,6,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70629904
(1R,6S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,6,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797450
(6R,10S,13S)-6,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 10335801
[(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88813024
(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23644982
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
(6R,8S,9S,10R,13S,14R)-6-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 159450314
[(6S,8R,9S,10S,13S,14S)-6,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70583829
(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
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
(8R,9S,10R,13S,14S)-6-hydroperoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11427131

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The IUPAC name of (1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 22797464) is (1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.
What is the SMILES notation for (1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The canonical SMILES for (1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is C[C@@H]1CC(=O)C=C2[C@@H](C)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C=O.
What is the InChIKey of (1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
The InChIKey is GERRYFUCHUOYDH-UHGALHEZSA-N. The full InChI is InChI=1S/C21H28O3/c1-12-8-15-16-4-5-19(24)20(16,3)7-6-17(15)21(11-22)13(2)9-14(23)10-18(12)21/h10-13,15-17H,4-9H2,1-3H3/t12-,13+,15-,16-,17-,20-,21+/m0/s1.
What are the key properties of (1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?
(1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 328.45 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 22797464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).