(3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C30H43N3O2 — CID 167510107

About (3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 167510107) has the molecular formula C30H43N3O2 and a molecular weight of 477.69 g/mol. Its IUPAC name is (3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

• Compound Name: (3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• PubChem CID: 167510107
• Molecular Formula: C30H43N3O2
• Molecular Weight: 477.69 g/mol
• Exact Mass: 477.34
• IUPAC Name: (3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• SMILES: C[C@H](CCc1ncc2ccncc2n1)[C@H]1CC[C@H]2[C@H]3C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O
• InChI: InChI=1S/C30H43N3O2/c1-18(4-7-27-32-16-19-10-13-31-17-25(19)33-27)22-5-6-23-28-24(9-12-30(22,23)3)29(2)11-8-21(34)14-20(29)15-26(28)35/h10,13,16-18,20-24,26,28,34-35H,4-9,11-12,14-15H2,1-3H3/t18-,20+,21-,22-,23+,24?,26+,28+,29+,30-/m1/s1
• InChIKey: UYWOTQKKPNBIGW-RAZXHGFVSA-N
• XLogP: 5.58
• TPSA: 79.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.69
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The IUPAC name of (3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 167510107) is (3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

What is the SMILES notation for (3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The canonical SMILES for (3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is C[C@H](CCc1ncc2ccncc2n1)[C@H]1CC[C@H]2[C@H]3C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O.

What is the InChIKey of (3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The InChIKey is UYWOTQKKPNBIGW-RAZXHGFVSA-N. The full InChI is InChI=1S/C30H43N3O2/c1-18(4-7-27-32-16-19-10-13-31-17-25(19)33-27)22-5-6-23-28-24(9-12-30(22,23)3)29(2)11-8-21(34)14-20(29)15-26(28)35/h10,13,16-18,20-24,26,28,34-35H,4-9,11-12,14-15H2,1-3H3/t18-,20+,21-,22-,23+,24?,26+,28+,29+,30-/m1/s1.

What are the key properties of (3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

(3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 477.69 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,7S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-pyrido[3,4-d]pyrimidin-2-ylbutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 167510107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).