(8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde

C21H28O2 — CID 175090216

IUPAC(8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
SMILESCOC1=CC2=CC[C@@H]3C(=CC[C@]4(C)C(C=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C21H28O2/c1-20-10-8-16(23-3)12-14(20)4-6-17-18-7-5-15(13-22)21(18,2)11-9-19(17)20/h4,9,12-13,15,17-18H,5-8,10-11H2,1-3H3/t15?,17-,18-,20-,21+/m0/s1
InChIKeyYJPRTLZYKAMTFH-ZJVBACAPSA-N
MW312.45 g/mol
LogP4.82
Rot. Bonds2

About (8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde

(8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde (PubChem CID 175090216) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde.

Molecular Properties

Compound Name(8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
PubChem CID175090216
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
SMILESCOC1=CC2=CC[C@@H]3C(=CC[C@]4(C)C(C=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C21H28O2/c1-20-10-8-16(23-3)12-14(20)4-6-17-18-7-5-15(13-22)21(18,2)11-9-19(17)20/h4,9,12-13,15,17-18H,5-8,10-11H2,1-3H3/t15?,17-,18-,20-,21+/m0/s1
InChIKeyYJPRTLZYKAMTFH-ZJVBACAPSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde with MolForge

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Related Compounds

(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]
CID 142813084
(8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 13319641
(10R,13S)-3-methoxy-10,13-dimethyl-1,2,7,8,12,14-hexahydrocyclopenta[a]phenanthren-17-one
CID 58834217
(5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one
CID 143903480
ethyl (10R,13S,17R)-3-methoxy-10,13-dimethyl-2'-oxospiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-carboxylate
CID 58834272
(8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 70387644
3-hydroxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 86032711
5-methoxy-7a-methyl-6,7-dihydro-2H-inden-1-one
CID 13033863
1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one
CID 143236793
(17S)-3-ethoxy-13-ethyl-10-methyl-17-(methylaminomethyl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ol
CID 70313955
(8S,10R,13S,14S)-10,13-dimethyl-3-(1H-pyrrol-2-yl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 155679773
(8S,10R,13S,14S)-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 54235745

Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?
The IUPAC name of (8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde (CID 175090216) is (8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde.
What is the SMILES notation for (8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?
The canonical SMILES for (8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde is COC1=CC2=CC[C@@H]3C(=CC[C@]4(C)C(C=O)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?
The InChIKey is YJPRTLZYKAMTFH-ZJVBACAPSA-N. The full InChI is InChI=1S/C21H28O2/c1-20-10-8-16(23-3)12-14(20)4-6-17-18-7-5-15(13-22)21(18,2)11-9-19(17)20/h4,9,12-13,15,17-18H,5-8,10-11H2,1-3H3/t15?,17-,18-,20-,21+/m0/s1.
What are the key properties of (8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?
(8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde has a molecular weight of 312.45 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde is sourced from PubChem (CID 175090216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).