(3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C25H36N2O — CID 67225412

About (3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67225412) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is (3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 67225412
• Molecular Formula: C25H36N2O
• Molecular Weight: 380.58 g/mol
• Exact Mass: 380.28
• IUPAC Name: (3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC1=C(N2C=CC=NC2)[C@@]2(C)CC[C@H]3[C@@H]([C@@H](C)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]2C1
• InChI: InChI=1S/C25H36N2O/c1-16-12-18-14-19(28)6-8-24(18,3)20-7-9-25(4)21(22(16)20)13-17(2)23(25)27-11-5-10-26-15-27/h5,10-12,16,19-22,28H,6-9,13-15H2,1-4H3/t16-,19-,20-,21-,22+,24-,25-/m0/s1
• InChIKey: TUSJDBMIIRIYEM-JJXJKSRTSA-N
• XLogP: 5.30
• TPSA: 35.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.58
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67225412) is (3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC1=C(N2C=CC=NC2)[C@@]2(C)CC[C@H]3[C@@H]([C@@H](C)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]2C1.

What is the InChIKey of (3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is TUSJDBMIIRIYEM-JJXJKSRTSA-N. The full InChI is InChI=1S/C25H36N2O/c1-16-12-18-14-19(28)6-8-24(18,3)20-7-9-25(4)21(22(16)20)13-17(2)23(25)27-11-5-10-26-15-27/h5,10-12,16,19-22,28H,6-9,13-15H2,1-4H3/t16-,19-,20-,21-,22+,24-,25-/m0/s1.

What are the key properties of (3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 380.58 g/mol, XLogP of 5.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R,8R,9S,10R,13S,14S)-7,10,13,16-tetramethyl-17-(2H-pyrimidin-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 67225412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).