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

C27H36 — CID 124768795

IUPAC(5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CC=CC[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(CCc3ccccc3)=CC[C@H]12
InChIInChI=1S/C27H36/c1-26-18-7-6-10-21(26)13-15-23-24-16-14-22(27(24,2)19-17-25(23)26)12-11-20-8-4-3-5-9-20/h3-9,14,21,23-25H,10-13,15-19H2,1-2H3/t21-,23+,24+,25+,26-,27+/m0/s1
InChIKeyVBTNPIPMZUSOJR-RKSFPMLDSA-N
MW360.59 g/mol
LogP7.36
Rot. Bonds3

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

(5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 124768795) has the molecular formula C27H36 and a molecular weight of 360.59 g/mol. Its IUPAC name is (5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID124768795
Molecular FormulaC27H36
Molecular Weight360.59 g/mol
Exact Mass360.28
IUPAC Name(5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CC=CC[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(CCc3ccccc3)=CC[C@H]12
InChIInChI=1S/C27H36/c1-26-18-7-6-10-21(26)13-15-23-24-16-14-22(27(24,2)19-17-25(23)26)12-11-20-8-4-3-5-9-20/h3-9,14,21,23-25H,10-13,15-19H2,1-2H3/t21-,23+,24+,25+,26-,27+/m0/s1
InChIKeyVBTNPIPMZUSOJR-RKSFPMLDSA-N
XLogP7.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Related Compounds

(5S,8R,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 15341697
(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 11868900
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(8R,9S,10S,13S,14S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 148919868
(5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54300933
(5S,8S,9R,10S,13R,14R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 125028116
(16R)-16-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 59742804
(1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one
CID 132561071
(8S,9S,10S,13R,14S,16R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 54260042
(2S)-2-[(5S,8R,9S,10S,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 46872783
(1R)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 166517186
(5'S,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]
CID 11872550

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene (CID 124768795) is (5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene is C[C@]12CC=CC[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(CCc3ccccc3)=CC[C@H]12.
What is the InChIKey of (5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is VBTNPIPMZUSOJR-RKSFPMLDSA-N. The full InChI is InChI=1S/C27H36/c1-26-18-7-6-10-21(26)13-15-23-24-16-14-22(27(24,2)19-17-25(23)26)12-11-20-8-4-3-5-9-20/h3-9,14,21,23-25H,10-13,15-19H2,1-2H3/t21-,23+,24+,25+,26-,27+/m0/s1.
What are the key properties of (5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
(5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 360.59 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9R,10S,13S,14R)-10,13-dimethyl-17-(2-phenylethyl)-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 124768795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).