(8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol

C24H32N2O — CID 67246159

IUPAC(8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol
SMILESCC1C=C2CCCC(O)[C@]2(C)[C@H]2CC[C@]3(C)C(c4ncccn4)=CC[C@H]3[C@H]12
InChIInChI=1S/C24H32N2O/c1-15-14-16-6-4-7-20(27)24(16,3)18-10-11-23(2)17(21(15)18)8-9-19(23)22-25-12-5-13-26-22/h5,9,12-15,17-18,20-21,27H,4,6-8,10-11H2,1-3H3/t15?,17-,18-,20?,21-,23-,24-/m0/s1
InChIKeyBGVLBSBWTDTSLK-VISSEQPPSA-N
MW364.53 g/mol
LogP5.04
Rot. Bonds1

About (8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol

(8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol (PubChem CID 67246159) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol
PubChem CID67246159
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name(8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol
SMILESCC1C=C2CCCC(O)[C@]2(C)[C@H]2CC[C@]3(C)C(c4ncccn4)=CC[C@H]3[C@H]12
InChIInChI=1S/C24H32N2O/c1-15-14-16-6-4-7-20(27)24(16,3)18-10-11-23(2)17(21(15)18)8-9-19(23)22-25-12-5-13-26-22/h5,9,12-15,17-18,20-21,27H,4,6-8,10-11H2,1-3H3/t15?,17-,18-,20?,21-,23-,24-/m0/s1
InChIKeyBGVLBSBWTDTSLK-VISSEQPPSA-N
XLogP5.04
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol?
The IUPAC name of (8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol (CID 67246159) is (8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol.
What is the SMILES notation for (8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol?
The canonical SMILES for (8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol is CC1C=C2CCCC(O)[C@]2(C)[C@H]2CC[C@]3(C)C(c4ncccn4)=CC[C@H]3[C@H]12.
What is the InChIKey of (8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol?
The InChIKey is BGVLBSBWTDTSLK-VISSEQPPSA-N. The full InChI is InChI=1S/C24H32N2O/c1-15-14-16-6-4-7-20(27)24(16,3)18-10-11-23(2)17(21(15)18)8-9-19(23)22-25-12-5-13-26-22/h5,9,12-15,17-18,20-21,27H,4,6-8,10-11H2,1-3H3/t15?,17-,18-,20?,21-,23-,24-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol?
(8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol has a molecular weight of 364.53 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyrimidin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol is sourced from PubChem (CID 67246159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).