(13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane

C77H107NO6 — CID 172952562

IUPAC(13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane
SMILESC.C.C.C[C@]12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CC/C2=N\O.C[C@]12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CCC2=O.C[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2=O
InChIInChI=1S/C28H37NO2.C28H36O2.C18H22O2.3CH4/c1-27-7-6-20-21(23(27)4-5-26(27)29-31)3-2-19-11-25(30)24(12-22(19)20)28-13-16-8-17(14-28)10-18(9-16)15-28;1-27-7-6-20-21(23(27)4-5-26(27)30)3-2-19-11-25(29)24(12-22(19)20)28-13-16-8-17(14-28)10-18(9-16)15-28;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;;;/h11-12,16-18,20-21,23,30-31H,2-10,13-15H2,1H3;11-12,16-18,20-21,23,29H,2-10,13-15H2,1H3;3,5,10,14-16,19H,2,4,6-9H2,1H3;3*1H4/b29-26+;;;;;/t2*16?,17?,18?,20?,21?,23?,27-,28?;14?,15?,16?,18-;;;/m000.../s1
InChIKeyQVLOAYUMHVFHMO-PTJGWXDGSA-N
MW1142.70 g/mol
LogP18.56
Rot. Bonds2

About (13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane

(13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane (PubChem CID 172952562) has the molecular formula C77H107NO6 and a molecular weight of 1142.70 g/mol. Its IUPAC name is (13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane.

Molecular Properties

Compound Name(13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane
PubChem CID172952562
Molecular FormulaC77H107NO6
Molecular Weight1142.70 g/mol
Exact Mass1141.81
IUPAC Name(13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane
SMILESC.C.C.C[C@]12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CC/C2=N\O.C[C@]12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CCC2=O.C[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2=O
InChIInChI=1S/C28H37NO2.C28H36O2.C18H22O2.3CH4/c1-27-7-6-20-21(23(27)4-5-26(27)29-31)3-2-19-11-25(30)24(12-22(19)20)28-13-16-8-17(14-28)10-18(9-16)15-28;1-27-7-6-20-21(23(27)4-5-26(27)30)3-2-19-11-25(29)24(12-22(19)20)28-13-16-8-17(14-28)10-18(9-16)15-28;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;;;/h11-12,16-18,20-21,23,30-31H,2-10,13-15H2,1H3;11-12,16-18,20-21,23,29H,2-10,13-15H2,1H3;3,5,10,14-16,19H,2,4,6-9H2,1H3;3*1H4/b29-26+;;;;;/t2*16?,17?,18?,20?,21?,23?,27-,28?;14?,15?,16?,18-;;;/m000.../s1
InChIKeyQVLOAYUMHVFHMO-PTJGWXDGSA-N
XLogP18.56
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.70
LogP ≤ 518.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 (13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane with MolForge

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Related Compounds

(17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11633130
(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10222912
(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(8R,9S,13S,14S)-2-tert-butyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 157490712
(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane;(13S,17E)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 172965022
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 143147661
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate
CID 24992809
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916

Frequently Asked Questions

What is the IUPAC name of (13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane?
The IUPAC name of (13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane (CID 172952562) is (13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane.
What is the SMILES notation for (13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane?
The canonical SMILES for (13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane is C.C.C.C[C@]12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CC/C2=N\O.C[C@]12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CCC2=O.C[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2=O.
What is the InChIKey of (13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane?
The InChIKey is QVLOAYUMHVFHMO-PTJGWXDGSA-N. The full InChI is InChI=1S/C28H37NO2.C28H36O2.C18H22O2.3CH4/c1-27-7-6-20-21(23(27)4-5-26(27)29-31)3-2-19-11-25(30)24(12-22(19)20)28-13-16-8-17(14-28)10-18(9-16)15-28;1-27-7-6-20-21(23(27)4-5-26(27)30)3-2-19-11-25(29)24(12-22(19)20)28-13-16-8-17(14-28)10-18(9-16)15-28;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;;;/h11-12,16-18,20-21,23,30-31H,2-10,13-15H2,1H3;11-12,16-18,20-21,23,29H,2-10,13-15H2,1H3;3,5,10,14-16,19H,2,4,6-9H2,1H3;3*1H4/b29-26+;;;;;/t2*16?,17?,18?,20?,21?,23?,27-,28?;14?,15?,16?,18-;;;/m000.../s1.
What are the key properties of (13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane?
(13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane has a molecular weight of 1142.70 g/mol, XLogP of 18.56, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane is sourced from PubChem (CID 172952562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).