(7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C25H32N2O — CID 67226238

IUPAC(7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@@H]1C=C2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(c4ccncn4)=CC[C@H]3[C@H]12
InChIInChI=1S/C25H32N2O/c1-4-16-13-17-14-18(28)7-10-24(17,2)21-8-11-25(3)19(5-6-20(25)23(16)21)22-9-12-26-15-27-22/h5,9,12-13,15-16,20-21,23H,4,6-8,10-11,14H2,1-3H3/t16-,20+,21+,23+,24+,25-/m1/s1
InChIKeyPJCCVRNPWIKZDH-ZDQKIZLVSA-N
MW376.54 g/mol
LogP5.64
Rot. Bonds2

About (7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67226238) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is (7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID67226238
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name(7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@@H]1C=C2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(c4ccncn4)=CC[C@H]3[C@H]12
InChIInChI=1S/C25H32N2O/c1-4-16-13-17-14-18(28)7-10-24(17,2)21-8-11-25(3)19(5-6-20(25)23(16)21)22-9-12-26-15-27-22/h5,9,12-13,15-16,20-21,23H,4,6-8,10-11,14H2,1-3H3/t16-,20+,21+,23+,24+,25-/m1/s1
InChIKeyPJCCVRNPWIKZDH-ZDQKIZLVSA-N
XLogP5.64
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 67226238) is (7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is CC[C@@H]1C=C2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(c4ccncn4)=CC[C@H]3[C@H]12.
What is the InChIKey of (7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is PJCCVRNPWIKZDH-ZDQKIZLVSA-N. The full InChI is InChI=1S/C25H32N2O/c1-4-16-13-17-14-18(28)7-10-24(17,2)21-8-11-25(3)19(5-6-20(25)23(16)21)22-9-12-26-15-27-22/h5,9,12-13,15-16,20-21,23H,4,6-8,10-11,14H2,1-3H3/t16-,20+,21+,23+,24+,25-/m1/s1.
What are the key properties of (7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 376.54 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-pyrimidin-4-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67226238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).