[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate

C24H38N2O3 — CID 87656142

IUPAC[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate
SMILESC[C@]12CCC(O/C=N\O[C@@H]3CCNC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H38N2O3/c1-23-10-7-17(28-15-26-29-18-9-12-25-14-18)13-16(23)3-4-19-20-5-6-22(27)24(20,2)11-8-21(19)23/h15-21,25H,3-14H2,1-2H3/b26-15-/t16?,17?,18-,19+,20+,21+,23+,24+/m1/s1
InChIKeyHSDLAZIKCYBBNG-STXCPFCOSA-N
MW402.58 g/mol
LogP4.31
Rot. Bonds4

About [(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate

[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate (PubChem CID 87656142) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate.

Molecular Properties

Compound Name[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate
PubChem CID87656142
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate
SMILESC[C@]12CCC(O/C=N\O[C@@H]3CCNC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H38N2O3/c1-23-10-7-17(28-15-26-29-18-9-12-25-14-18)13-16(23)3-4-19-20-5-6-22(27)24(20,2)11-8-21(19)23/h15-21,25H,3-14H2,1-2H3/b26-15-/t16?,17?,18-,19+,20+,21+,23+,24+/m1/s1
InChIKeyHSDLAZIKCYBBNG-STXCPFCOSA-N
XLogP4.31
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate with MolForge

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Related Compounds

(E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate
CID 87656141
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 101282088
(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910
(2R,3E,8R,9S,10S,13S,14S)-2-fluoro-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87574049
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 21123756
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059
(3R,5S)-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 45043834
[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 22213454
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxysulfanyl hypoiodite
CID 144770418

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate?
The IUPAC name of [(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate (CID 87656142) is [(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate.
What is the SMILES notation for [(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate?
The canonical SMILES for [(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate is C[C@]12CCC(O/C=N\O[C@@H]3CCNC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate?
The InChIKey is HSDLAZIKCYBBNG-STXCPFCOSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-23-10-7-17(28-15-26-29-18-9-12-25-14-18)13-16(23)3-4-19-20-5-6-22(27)24(20,2)11-8-21(19)23/h15-21,25H,3-14H2,1-2H3/b26-15-/t16?,17?,18-,19+,20+,21+,23+,24+/m1/s1.
What are the key properties of [(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate?
[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate has a molecular weight of 402.58 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate is sourced from PubChem (CID 87656142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).