(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

C32H49NO5 — CID 91187583

IUPAC(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
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)On5c(O)ccc5O)CCC4(C)C3CCC12C
InChIInChI=1S/C32H49NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(37-30(36)38-33-28(34)13-14-29(33)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h9,13-14,20-21,23-27,34-35H,6-8,10-12,15-19H2,1-5H3
InChIKeyYIJLWRPPVXITGI-UHFFFAOYSA-N
MW527.75 g/mol
LogP7.87
Rot. Bonds7

About (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

(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 (PubChem CID 91187583) has the molecular formula C32H49NO5 and a molecular weight of 527.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91187583
Molecular FormulaC32H49NO5
Molecular Weight527.75 g/mol
Exact Mass527.36
IUPAC Name(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
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)On5c(O)ccc5O)CCC4(C)C3CCC12C
InChIInChI=1S/C32H49NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(37-30(36)38-33-28(34)13-14-29(33)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h9,13-14,20-21,23-27,34-35H,6-8,10-12,15-19H2,1-5H3
InChIKeyYIJLWRPPVXITGI-UHFFFAOYSA-N
XLogP7.87
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)On5c(O)ccc5O)CCC4(C)C3CCC12C.
What is the InChIKey of (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?
The InChIKey is YIJLWRPPVXITGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO5/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(37-30(36)38-33-28(34)13-14-29(33)35)15-17-31(22,4)27(24)16-18-32(25,26)5/h9,13-14,20-21,23-27,34-35H,6-8,10-12,15-19H2,1-5H3.
What are the key properties of (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?
(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 has a molecular weight of 527.75 g/mol, XLogP of 7.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91187583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).