(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

C41H66N2O10 — CID 123329311

IUPAC(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
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCOCCOCCOCCOC(=O)On5c(O)ccc5O)CCC4(C)C3CCC12C
InChIInChI=1S/C41H66N2O10/c1-28(2)7-6-8-29(3)33-11-12-34-32-10-9-30-27-31(15-17-40(30,4)35(32)16-18-41(33,34)5)52-38(46)42-19-20-48-21-22-49-23-24-50-25-26-51-39(47)53-43-36(44)13-14-37(43)45/h9,13-14,28-29,31-35,44-45H,6-8,10-12,15-27H2,1-5H3,(H,42,46)
InChIKeyLFQPDFSRISCXGQ-UHFFFAOYSA-N
MW746.98 g/mol
LogP7.65
Rot. Bonds19

About (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

(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 (PubChem CID 123329311) has the molecular formula C41H66N2O10 and a molecular weight of 746.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123329311
Molecular FormulaC41H66N2O10
Molecular Weight746.98 g/mol
Exact Mass746.47
IUPAC Name(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
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCOCCOCCOCCOC(=O)On5c(O)ccc5O)CCC4(C)C3CCC12C
InChIInChI=1S/C41H66N2O10/c1-28(2)7-6-8-29(3)33-11-12-34-32-10-9-30-27-31(15-17-40(30,4)35(32)16-18-41(33,34)5)52-38(46)42-19-20-48-21-22-49-23-24-50-25-26-51-39(47)53-43-36(44)13-14-37(43)45/h9,13-14,28-29,31-35,44-45H,6-8,10-12,15-27H2,1-5H3,(H,42,46)
InChIKeyLFQPDFSRISCXGQ-UHFFFAOYSA-N
XLogP7.65
TPSA146.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCOCCOCCOCCOC(=O)On5c(O)ccc5O)CCC4(C)C3CCC12C.
What is the InChIKey of (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?
The InChIKey is LFQPDFSRISCXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66N2O10/c1-28(2)7-6-8-29(3)33-11-12-34-32-10-9-30-27-31(15-17-40(30,4)35(32)16-18-41(33,34)5)52-38(46)42-19-20-48-21-22-49-23-24-50-25-26-51-39(47)53-43-36(44)13-14-37(43)45/h9,13-14,28-29,31-35,44-45H,6-8,10-12,15-27H2,1-5H3,(H,42,46).
What are the key properties of (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?
(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 has a molecular weight of 746.98 g/mol, XLogP of 7.65, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123329311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).