[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate

C31H52N2O5 — CID 71769301

IUPAC[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate
SMILESC[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCO)CCO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H52N2O5/c1-21(6-11-28(36)32(4)5)25-9-10-26-24-8-7-22-20-23(38-29(37)33(16-18-34)17-19-35)12-14-30(22,2)27(24)13-15-31(25,26)3/h7,21,23-27,34-35H,6,8-20H2,1-5H3/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeySVELKCFXKPXYPF-MIXBDBMTSA-N
MW532.77 g/mol
LogP4.86
Rot. Bonds9

About [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate (PubChem CID 71769301) has the molecular formula C31H52N2O5 and a molecular weight of 532.77 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate
PubChem CID71769301
Molecular FormulaC31H52N2O5
Molecular Weight532.77 g/mol
Exact Mass532.39
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate
SMILESC[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCO)CCO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H52N2O5/c1-21(6-11-28(36)32(4)5)25-9-10-26-24-8-7-22-20-23(38-29(37)33(16-18-34)17-19-35)12-14-30(22,2)27(24)13-15-31(25,26)3/h7,21,23-27,34-35H,6,8-20H2,1-5H3/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeySVELKCFXKPXYPF-MIXBDBMTSA-N
XLogP4.86
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.77
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate?
The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate (CID 71769301) is [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate.
What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate?
The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate is C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCO)CCO)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate?
The InChIKey is SVELKCFXKPXYPF-MIXBDBMTSA-N. The full InChI is InChI=1S/C31H52N2O5/c1-21(6-11-28(36)32(4)5)25-9-10-26-24-8-7-22-20-23(38-29(37)33(16-18-34)17-19-35)12-14-30(22,2)27(24)13-15-31(25,26)3/h7,21,23-27,34-35H,6,8-20H2,1-5H3/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate?
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate has a molecular weight of 532.77 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-(dimethylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-hydroxyethyl)carbamate is sourced from PubChem (CID 71769301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).