[(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate

C25H39N3O4 — CID 99574131

IUPAC[(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate
SMILESCCNC(=O)O/N=C1/CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)NCC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H39N3O4/c1-5-26-22(29)31-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(28-32-23(30)27-6-2)25(19,4)14-12-20(18)24/h7,17-20H,5-6,8-15H2,1-4H3,(H,26,29)(H,27,30)/b28-21-/t17-,18+,19+,20+,24+,25+/m1/s1
InChIKeySNAZURKPPNBWIB-XKEANTJWSA-N
MW445.60 g/mol
LogP5.17
Rot. Bonds4

About [(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate

[(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate (PubChem CID 99574131) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is [(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate
PubChem CID99574131
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name[(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate
SMILESCCNC(=O)O/N=C1/CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)NCC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H39N3O4/c1-5-26-22(29)31-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(28-32-23(30)27-6-2)25(19,4)14-12-20(18)24/h7,17-20H,5-6,8-15H2,1-4H3,(H,26,29)(H,27,30)/b28-21-/t17-,18+,19+,20+,24+,25+/m1/s1
InChIKeySNAZURKPPNBWIB-XKEANTJWSA-N
XLogP5.17
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate with MolForge

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Related Compounds

[(3S,8R,9R,10S,13R,14R,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51399641
[(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124867310
(17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 73172622
[(3R,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-(2-ethoxyethyl)carbamate
CID 11661360
[(3S,8R,9S,10R,13S,14S)-17-(2-hydroxyethylimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 3033759
[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 59576731
(E,3R,8R,9S,10R,13S,14S)-N,3-dimethoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine
CID 91741629
[(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-ethylcarbamate
CID 155049096
[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 59576727
[(8R,9R,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 173104901
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 177275611
[(3S,8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate
CID 86647589

Frequently Asked Questions

What is the IUPAC name of [(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate?
The IUPAC name of [(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate (CID 99574131) is [(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate.
What is the SMILES notation for [(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate?
The canonical SMILES for [(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate is CCNC(=O)O/N=C1/CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)NCC)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate?
The InChIKey is SNAZURKPPNBWIB-XKEANTJWSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-5-26-22(29)31-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(28-32-23(30)27-6-2)25(19,4)14-12-20(18)24/h7,17-20H,5-6,8-15H2,1-4H3,(H,26,29)(H,27,30)/b28-21-/t17-,18+,19+,20+,24+,25+/m1/s1.
What are the key properties of [(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate?
[(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate has a molecular weight of 445.60 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate is sourced from PubChem (CID 99574131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).