(2,5-dihydroxypyrrol-1-yl) 4-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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 91029234

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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
SMILESC[C@]12CCC(NC(=O)CCC(=O)On3c(O)ccc3O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=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
InChIKeyUDTJOPGWWRMUNP-PJGFDVIZSA-N
MW586.68 g/mol
LogP2.35
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 4-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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 91029234) has the molecular formula C31H42N2O9 and a molecular weight of 586.68 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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 CID91029234
Molecular FormulaC31H42N2O9
Molecular Weight586.68 g/mol
Exact Mass586.29
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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
SMILESC[C@]12CCC(NC(=O)CCC(=O)On3c(O)ccc3O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=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
InChIKeyUDTJOPGWWRMUNP-PJGFDVIZSA-N
XLogP2.35
TPSA167.55 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.68
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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 91029234) is (2,5-dihydroxypyrrol-1-yl) 4-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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 C[C@]12CCC(NC(=O)CCC(=O)On3c(O)ccc3O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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-PJGFDVIZSA-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-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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-[[(5R,8R,9S,10S,12R,13S,14S,17R)-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 91029234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).