methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate

C33H50N2O9 — CID 54307812

About methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate

methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate (PubChem CID 54307812) has the molecular formula C33H50N2O9 and a molecular weight of 618.77 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate
• PubChem CID: 54307812
• Molecular Formula: C33H50N2O9
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.35
• IUPAC Name: methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CCC(=O)On5c(O)ccc5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C33H50N2O9/c1-18(5-11-29(41)43-4)21-6-7-22-31-23(17-25(37)33(21,22)3)32(2)14-13-20(15-19(32)16-24(31)36)34-26(38)8-12-30(42)44-35-27(39)9-10-28(35)40/h9-10,18-25,31,36-37,39-40H,5-8,11-17H2,1-4H3,(H,34,38)/t18-,19+,20+,21-,22+,23+,24-,25+,31+,32+,33-/m1/s1
• InChIKey: SITPTHMDDUFBRQ-RZJVVPDQSA-N
• XLogP: 3.31
• TPSA: 167.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate?

The IUPAC name of methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate (CID 54307812) is methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate?

The canonical SMILES for methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CCC(=O)On5c(O)ccc5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate?

The InChIKey is SITPTHMDDUFBRQ-RZJVVPDQSA-N. The full InChI is InChI=1S/C33H50N2O9/c1-18(5-11-29(41)43-4)21-6-7-22-31-23(17-25(37)33(21,22)3)32(2)14-13-20(15-19(32)16-24(31)36)34-26(38)8-12-30(42)44-35-27(39)9-10-28(35)40/h9-10,18-25,31,36-37,39-40H,5-8,11-17H2,1-4H3,(H,34,38)/t18-,19+,20+,21-,22+,23+,24-,25+,31+,32+,33-/m1/s1.

What are the key properties of methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate?

methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate has a molecular weight of 618.77 g/mol, XLogP of 3.31, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-7,12-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]pentanoate is sourced from PubChem (CID 54307812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).