[(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

C39H62N2O6 — CID 123604441

IUPAC[(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)NCCCCCC(=O)COn5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C39H62N2O6/c1-26(2)10-9-11-27(3)32-15-16-33-31-14-13-28-24-30(19-21-38(28,4)34(31)20-22-39(32,33)5)47-37(45)40-23-8-6-7-12-29(42)25-46-41-35(43)17-18-36(41)44/h13,17-18,26-27,30-34,43-44H,6-12,14-16,19-25H2,1-5H3,(H,40,45)/t27-,30+,31?,32-,33?,34?,38+,39-/m1/s1
InChIKeyFTRANMFFJODMDO-SBICMQCBSA-N
MW654.93 g/mol
LogP8.59
Rot. Bonds15

About [(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

[(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 (PubChem CID 123604441) has the molecular formula C39H62N2O6 and a molecular weight of 654.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID123604441
Molecular FormulaC39H62N2O6
Molecular Weight654.93 g/mol
Exact Mass654.46
IUPAC Name[(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)NCCCCCC(=O)COn5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C39H62N2O6/c1-26(2)10-9-11-27(3)32-15-16-33-31-14-13-28-24-30(19-21-38(28,4)34(31)20-22-39(32,33)5)47-37(45)40-23-8-6-7-12-29(42)25-46-41-35(43)17-18-36(41)44/h13,17-18,26-27,30-34,43-44H,6-12,14-16,19-25H2,1-5H3,(H,40,45)/t27-,30+,31?,32-,33?,34?,38+,39-/m1/s1
InChIKeyFTRANMFFJODMDO-SBICMQCBSA-N
XLogP8.59
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.93
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)NCCCCCC(=O)COn5c(O)ccc5O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is FTRANMFFJODMDO-SBICMQCBSA-N. The full InChI is InChI=1S/C39H62N2O6/c1-26(2)10-9-11-27(3)32-15-16-33-31-14-13-28-24-30(19-21-38(28,4)34(31)20-22-39(32,33)5)47-37(45)40-23-8-6-7-12-29(42)25-46-41-35(43)17-18-36(41)44/h13,17-18,26-27,30-34,43-44H,6-12,14-16,19-25H2,1-5H3,(H,40,45)/t27-,30+,31?,32-,33?,34?,38+,39-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 654.93 g/mol, XLogP of 8.59, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 123604441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).