[(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate

C20H28N2O5S — CID 87635076

IUPAC[(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCC[C@@]12CCC[C@H]1[C@@H]1C/C(=N\O)c3cc(OS(N)(=O)=O)c(OC)cc3[C@H]1CC2
InChIInChI=1S/C20H28N2O5S/c1-3-20-7-4-5-16(20)14-9-17(22-23)15-11-19(27-28(21,24)25)18(26-2)10-13(15)12(14)6-8-20/h10-12,14,16,23H,3-9H2,1-2H3,(H2,21,24,25)/b22-17+/t12-,14-,16+,20+/m1/s1
InChIKeyNEWSBRQIOADDMQ-DYLWAKFJSA-N
MW408.52 g/mol
LogP3.55
Rot. Bonds4

About [(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate

[(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 87635076) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is [(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID87635076
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name[(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCC[C@@]12CCC[C@H]1[C@@H]1C/C(=N\O)c3cc(OS(N)(=O)=O)c(OC)cc3[C@H]1CC2
InChIInChI=1S/C20H28N2O5S/c1-3-20-7-4-5-16(20)14-9-17(22-23)15-11-19(27-28(21,24)25)18(26-2)10-13(15)12(14)6-8-20/h10-12,14,16,23H,3-9H2,1-2H3,(H2,21,24,25)/b22-17+/t12-,14-,16+,20+/m1/s1
InChIKeyNEWSBRQIOADDMQ-DYLWAKFJSA-N
XLogP3.55
TPSA111.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate (CID 87635076) is [(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate is CC[C@@]12CCC[C@H]1[C@@H]1C/C(=N\O)c3cc(OS(N)(=O)=O)c(OC)cc3[C@H]1CC2.
What is the InChIKey of [(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is NEWSBRQIOADDMQ-DYLWAKFJSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-3-20-7-4-5-16(20)14-9-17(22-23)15-11-19(27-28(21,24)25)18(26-2)10-13(15)12(14)6-8-20/h10-12,14,16,23H,3-9H2,1-2H3,(H2,21,24,25)/b22-17+/t12-,14-,16+,20+/m1/s1.
What are the key properties of [(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate?
[(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 408.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,8S,9S,13S,14S)-13-ethyl-6-hydroxyimino-2-methoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 87635076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).