(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide

C35H49NO4 — CID 158253785

About (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide

(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide (PubChem CID 158253785) has the molecular formula C35H49NO4 and a molecular weight of 547.78 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide
• PubChem CID: 158253785
• Molecular Formula: C35H49NO4
• Molecular Weight: 547.78 g/mol
• Exact Mass: 547.37
• IUPAC Name: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide
• SMILES: C=C1C=C(C)c2ccc(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5C(O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)cc2O1
• InChI: InChI=1S/C35H49NO4/c1-20(6-11-32(39)36-24-7-8-26-21(2)16-22(3)40-31(26)19-24)27-9-10-28-33-29(13-15-35(27,28)5)34(4)14-12-25(37)17-23(34)18-30(33)38/h7-8,16,19-20,23,25,27-30,33,37-38H,3,6,9-15,17-18H2,1-2,4-5H3,(H,36,39)/t20-,23+,25-,27-,28+,29+,30?,33+,34+,35-/m1/s1
• InChIKey: YOVWPDZHVYSELG-XSGJKUKDSA-N
• XLogP: 7.34
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.78
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide?

The IUPAC name of (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide (CID 158253785) is (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide.

What is the SMILES notation for (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide?

The canonical SMILES for (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide is C=C1C=C(C)c2ccc(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5C(O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)cc2O1.

What is the InChIKey of (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide?

The InChIKey is YOVWPDZHVYSELG-XSGJKUKDSA-N. The full InChI is InChI=1S/C35H49NO4/c1-20(6-11-32(39)36-24-7-8-26-21(2)16-22(3)40-31(26)19-24)27-9-10-28-33-29(13-15-35(27,28)5)34(4)14-12-25(37)17-23(34)18-30(33)38/h7-8,16,19-20,23,25,27-30,33,37-38H,3,6,9-15,17-18H2,1-2,4-5H3,(H,36,39)/t20-,23+,25-,27-,28+,29+,30?,33+,34+,35-/m1/s1.

What are the key properties of (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide?

(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide has a molecular weight of 547.78 g/mol, XLogP of 7.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methyl-2-methylidenechromen-7-yl)pentanamide is sourced from PubChem (CID 158253785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).