5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

C24H34N2O3 — CID 172953116

IUPAC5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC/C(=N\O)CC1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CCC12N
InChIInChI=1S/C24H34N2O3/c1-22-10-7-17(26-28)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)25)15-3-6-21(27)29-14-15/h3,6,14,16,18-20,28H,4-5,7-13,25H2,1-2H3/b26-17+/t16?,18-,19?,20?,22+,23-,24?/m1/s1
InChIKeyKXGPWAOPDBVLCB-DCVBJHJGSA-N
MW398.55 g/mol
LogP4.68
Rot. Bonds1

About 5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 172953116) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

Compound Name5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID172953116
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC/C(=N\O)CC1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CCC12N
InChIInChI=1S/C24H34N2O3/c1-22-10-7-17(26-28)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)25)15-3-6-21(27)29-14-15/h3,6,14,16,18-20,28H,4-5,7-13,25H2,1-2H3/b26-17+/t16?,18-,19?,20?,22+,23-,24?/m1/s1
InChIKeyKXGPWAOPDBVLCB-DCVBJHJGSA-N
XLogP4.68
TPSA88.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one with MolForge

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Related Compounds

(1R,2S,4R,5R,6R,7R,10S,11S)-5-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-one
CID 101254663
5-[(1S,2S,4S,6R,7R,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 124744704
5-[(1S,2R,4S,6S,7S,10R,11R,14R,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 154831992
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] carbamate
CID 141476515
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one;phosphoric acid
CID 121454533
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 126496652
[(3S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 3085068
[3-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-yl] dihydrogen phosphate
CID 148750831
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(3-aminopyrrolidin-1-yl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 118872454
5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one;1,3,5-triazine-2,4,6-triamine
CID 88618459
[3-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-yl] hydrogen phosphate
CID 148750830
sodium [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 86278241

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The IUPAC name of 5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 172953116) is 5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.
What is the SMILES notation for 5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The canonical SMILES for 5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is C[C@]12CC/C(=N\O)CC1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CCC12N.
What is the InChIKey of 5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The InChIKey is KXGPWAOPDBVLCB-DCVBJHJGSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-22-10-7-17(26-28)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)25)15-3-6-21(27)29-14-15/h3,6,14,16,18-20,28H,4-5,7-13,25H2,1-2H3/b26-17+/t16?,18-,19?,20?,22+,23-,24?/m1/s1.
What are the key properties of 5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 398.55 g/mol, XLogP of 4.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,10S,13R,17S)-14-amino-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 172953116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).