(2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate

C34H52N2O6 — CID 56630332

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)NCC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C34H52N2O6/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(15-17-33(23,4)28(25)16-18-34(26,27)5)41-32(40)35-20-31(39)42-36-29(37)13-14-30(36)38/h9,13-14,21-22,24-28,37-38H,6-8,10-12,15-20H2,1-5H3,(H,35,40)/t22-,24?,25?,26-,27?,28?,33+,34-/m1/s1
InChIKeyAKQATVJKLVFVQX-HMIISZIFSA-N
MW584.80 g/mol
LogP6.99
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate (PubChem CID 56630332) has the molecular formula C34H52N2O6 and a molecular weight of 584.80 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate
PubChem CID56630332
Molecular FormulaC34H52N2O6
Molecular Weight584.80 g/mol
Exact Mass584.38
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)NCC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C34H52N2O6/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(15-17-33(23,4)28(25)16-18-34(26,27)5)41-32(40)35-20-31(39)42-36-29(37)13-14-30(36)38/h9,13-14,21-22,24-28,37-38H,6-8,10-12,15-20H2,1-5H3,(H,35,40)/t22-,24?,25?,26-,27?,28?,33+,34-/m1/s1
InChIKeyAKQATVJKLVFVQX-HMIISZIFSA-N
XLogP6.99
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate with MolForge

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Related Compounds

(4S)-5-(2,5-dihydroxypyrrol-1-yl)oxy-4-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-5-oxopentanoic acid
CID 53926568
(2,5-dihydroxypyrrol-1-yl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 54003204
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,9S,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 90818757
5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl (2S)-2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanedioate
CID 90967426
(2,5-dihydroxypyrrol-1-yl) 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
CID 91020062
(2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
CID 91069381
(2,5-dihydroxypyrrol-1-yl) [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 91187583
(2,5-dihydroxypyrrol-1-yl) 2,6-bis[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate
CID 91254804
(2,5-dihydroxypyrrol-1-yl) [(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-5-(octadecylamino)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 91370411
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[4-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]carbamate
CID 123196836
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[(3S,10R,13R,17R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 123305805
(2,5-dihydroxypyrrol-1-yl) 2-[2-[2-[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl carbonate
CID 123329311

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate (CID 56630332) is (2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)NCC(=O)On5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate?
The InChIKey is AKQATVJKLVFVQX-HMIISZIFSA-N. The full InChI is InChI=1S/C34H52N2O6/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(15-17-33(23,4)28(25)16-18-34(26,27)5)41-32(40)35-20-31(39)42-36-29(37)13-14-30(36)38/h9,13-14,21-22,24-28,37-38H,6-8,10-12,15-20H2,1-5H3,(H,35,40)/t22-,24?,25?,26-,27?,28?,33+,34-/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate has a molecular weight of 584.80 g/mol, XLogP of 6.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetate is sourced from PubChem (CID 56630332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).