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

C21H28O2 — CID 89166122

IUPAC(16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3CCC2(C)C1C=O
InChIInChI=1S/C21H28O2/c1-13-10-18-16-5-4-14-11-15(23)6-8-20(14,2)17(16)7-9-21(18,3)19(13)12-22/h6,8,11-13,16-19H,4-5,7,9-10H2,1-3H3/t13-,16?,17?,18?,19?,20?,21?/m1/s1
InChIKeyIQIVWJVJAGEQCG-RBYYVXPSSA-N
MW312.45 g/mol
LogP4.36
Rot. Bonds1

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

(16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde (PubChem CID 89166122) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde.

Molecular Properties

Compound Name(16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde
PubChem CID89166122
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3CCC2(C)C1C=O
InChIInChI=1S/C21H28O2/c1-13-10-18-16-5-4-14-11-15(23)6-8-20(14,2)17(16)7-9-21(18,3)19(13)12-22/h6,8,11-13,16-19H,4-5,7,9-10H2,1-3H3/t13-,16?,17?,18?,19?,20?,21?/m1/s1
InChIKeyIQIVWJVJAGEQCG-RBYYVXPSSA-N
XLogP4.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 87549341
10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 77166755
(8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 122228219
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8S,9S,10R,13R,14S,16S)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57179209
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 10991028
(8S,9S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-16-(hydroxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70124053
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
(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
(10R,13S,17R)-17-ethynyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54519865

Frequently Asked Questions

What is the IUPAC name of (16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde?
The IUPAC name of (16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde (CID 89166122) is (16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde.
What is the SMILES notation for (16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde?
The canonical SMILES for (16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde is C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3CCC2(C)C1C=O.
What is the InChIKey of (16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde?
The InChIKey is IQIVWJVJAGEQCG-RBYYVXPSSA-N. The full InChI is InChI=1S/C21H28O2/c1-13-10-18-16-5-4-14-11-15(23)6-8-20(14,2)17(16)7-9-21(18,3)19(13)12-22/h6,8,11-13,16-19H,4-5,7,9-10H2,1-3H3/t13-,16?,17?,18?,19?,20?,21?/m1/s1.
What are the key properties of (16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde?
(16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde has a molecular weight of 312.45 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbaldehyde is sourced from PubChem (CID 89166122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).