(2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate

C31H42N2O9 — CID 91033212

About (2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate (PubChem CID 91033212) has the molecular formula C31H42N2O9 and a molecular weight of 586.68 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate
• PubChem CID: 91033212
• Molecular Formula: C31H42N2O9
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.29
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate
• SMILES: CC12C(O)C[C@H]3[C@@H](CC[C@@H]4C[C@@H](NC(=O)CCC(=O)On5c(O)ccc5O)CC[C@@]43C)[C@@]1(O)CCC2C1=CC(=O)OC1
• InChI: InChI=1S/C31H42N2O9/c1-29-11-9-19(32-24(35)5-8-27(38)42-33-25(36)6-7-26(33)37)14-18(29)3-4-21-22(29)15-23(34)30(2)20(10-12-31(21,30)40)17-13-28(39)41-16-17/h6-7,13,18-23,34,36-37,40H,3-5,8-12,14-16H2,1-2H3,(H,32,35)/t18-,19+,20?,21-,22+,23?,29+,30?,31+/m1/s1
• InChIKey: UDTJOPGWWRMUNP-CMSJOQSUSA-N
• XLogP: 2.35
• TPSA: 167.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate (CID 91033212) is (2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate is CC12C(O)C[C@H]3[C@@H](CC[C@@H]4C[C@@H](NC(=O)CCC(=O)On5c(O)ccc5O)CC[C@@]43C)[C@@]1(O)CCC2C1=CC(=O)OC1.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate?

The InChIKey is UDTJOPGWWRMUNP-CMSJOQSUSA-N. The full InChI is InChI=1S/C31H42N2O9/c1-29-11-9-19(32-24(35)5-8-27(38)42-33-25(36)6-7-26(33)37)14-18(29)3-4-21-22(29)15-23(34)30(2)20(10-12-31(21,30)40)17-13-28(39)41-16-17/h6-7,13,18-23,34,36-37,40H,3-5,8-12,14-16H2,1-2H3,(H,32,35)/t18-,19+,20?,21-,22+,23?,29+,30?,31+/m1/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate?

(2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate has a molecular weight of 586.68 g/mol, XLogP of 2.35, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 4-[[(3S,5R,8R,9S,10S,14S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 91033212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).