(3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

C25H33NO2 — CID 67225049

About (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

(3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 67225049) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

• Compound Name: (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
• PubChem CID: 67225049
• Molecular Formula: C25H33NO2
• Molecular Weight: 379.54 g/mol
• Exact Mass: 379.25
• IUPAC Name: (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
• SMILES: C[C@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(c4cccnc4)=C(O)C[C@H]3[C@H]12
• InChI: InChI=1S/C25H33NO2/c1-15-11-17-12-18(27)6-8-24(17,2)19-7-9-25(3)20(22(15)19)13-21(28)23(25)16-5-4-10-26-14-16/h4-5,10-11,14-15,18-20,22,27-28H,6-9,12-13H2,1-3H3/t15-,18-,19-,20-,22+,24-,25-/m0/s1
• InChIKey: NPDLKIYRBJIQFV-KGHPZLTISA-N
• XLogP: 5.53
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
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-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol?

The IUPAC name of (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol (CID 67225049) is (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol.

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

The canonical SMILES for (3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is C[C@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(c4cccnc4)=C(O)C[C@H]3[C@H]12.

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

The InChIKey is NPDLKIYRBJIQFV-KGHPZLTISA-N. The full InChI is InChI=1S/C25H33NO2/c1-15-11-17-12-18(27)6-8-24(17,2)19-7-9-25(3)20(22(15)19)13-21(28)23(25)16-5-4-10-26-14-16/h4-5,10-11,14-15,18-20,22,27-28H,6-9,12-13H2,1-3H3/t15-,18-,19-,20-,22+,24-,25-/m0/s1.

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

(3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 379.54 g/mol, XLogP of 5.53, 1 rotatable bonds, 2 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-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 67225049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).