(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

C66H105N3O8 — CID 91254804

IUPAC(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
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCCC(NC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)C(=O)On5c(O)ccc5O)CCC4(C)C3CCC12C
InChIInChI=1S/C66H105N3O8/c1-41(2)15-13-17-43(5)51-24-26-53-49-22-20-45-39-47(30-34-63(45,7)55(49)32-36-65(51,53)9)75-61(73)67-38-12-11-19-57(60(72)77-69-58(70)28-29-59(69)71)68-62(74)76-48-31-35-64(8)46(40-48)21-23-50-54-27-25-52(44(6)18-14-16-42(3)4)66(54,10)37-33-56(50)64/h20-21,28-29,41-44,47-57,70-71H,11-19,22-27,30-40H2,1-10H3,(H,67,73)(H,68,74)
InChIKeyMIICLJAVQFZQOL-UHFFFAOYSA-N
MW1068.58 g/mol
LogP15.67
Rot. Bonds20

About (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

(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 (PubChem CID 91254804) has the molecular formula C66H105N3O8 and a molecular weight of 1068.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91254804
Molecular FormulaC66H105N3O8
Molecular Weight1068.58 g/mol
Exact Mass1067.79
IUPAC Name(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
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCCC(NC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)C(=O)On5c(O)ccc5O)CCC4(C)C3CCC12C
InChIInChI=1S/C66H105N3O8/c1-41(2)15-13-17-43(5)51-24-26-53-49-22-20-45-39-47(30-34-63(45,7)55(49)32-36-65(51,53)9)75-61(73)67-38-12-11-19-57(60(72)77-69-58(70)28-29-59(69)71)68-62(74)76-48-31-35-64(8)46(40-48)21-23-50-54-27-25-52(44(6)18-14-16-42(3)4)66(54,10)37-33-56(50)64/h20-21,28-29,41-44,47-57,70-71H,11-19,22-27,30-40H2,1-10H3,(H,67,73)(H,68,74)
InChIKeyMIICLJAVQFZQOL-UHFFFAOYSA-N
XLogP15.67
TPSA148.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.58
LogP ≤ 515.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 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-[[(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
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate
CID 90721283
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) [(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
(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
(2,5-dihydroxypyrrol-1-yl) 4-[2-[2-[2-[3-[[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]propoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 123411507
(2,5-dihydroxypyrrol-1-yl) 5-[[(3S,8S,9S,10R,13R,14S,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]pentanoate
CID 123495864
[(3S,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] N-[7-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxoheptyl]carbamate
CID 123604441
(2,5-dihydroxypyrrol-1-yl) 5-[[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]pentanoate
CID 123784670
(2,5-dihydroxypyrrol-1-yl) 6-[[(3S,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]hexanoate
CID 123945351

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCCCC(NC(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)C(=O)On5c(O)ccc5O)CCC4(C)C3CCC12C.
What is the InChIKey of (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?
The InChIKey is MIICLJAVQFZQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H105N3O8/c1-41(2)15-13-17-43(5)51-24-26-53-49-22-20-45-39-47(30-34-63(45,7)55(49)32-36-65(51,53)9)75-61(73)67-38-12-11-19-57(60(72)77-69-58(70)28-29-59(69)71)68-62(74)76-48-31-35-64(8)46(40-48)21-23-50-54-27-25-52(44(6)18-14-16-42(3)4)66(54,10)37-33-56(50)64/h20-21,28-29,41-44,47-57,70-71H,11-19,22-27,30-40H2,1-10H3,(H,67,73)(H,68,74).
What are the key properties of (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?
(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 has a molecular weight of 1068.58 g/mol, XLogP of 15.67, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91254804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).