(3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

C27H46N2O4Si — CID 101280426

IUPAC(3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCO/N=C1\C=C2[C@@H](C)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)/C(CO[Si](C)(C)C)=N\OC)[C@@]2(C)CC1
InChIInChI=1S/C27H46N2O4Si/c1-18-15-20-21(25(2)12-9-19(28-31-4)16-23(18)25)10-13-26(3)22(20)11-14-27(26,30)24(29-32-5)17-33-34(6,7)8/h16,18,20-22,30H,9-15,17H2,1-8H3/b28-19-,29-24-/t18-,20+,21-,22-,25+,26-,27-/m0/s1
InChIKeyIOEHPHGYBBUPQJ-ZNBNDMOHSA-N
MW490.76 g/mol
LogP5.78
Rot. Bonds6

About (3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

(3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 101280426) has the molecular formula C27H46N2O4Si and a molecular weight of 490.76 g/mol. Its IUPAC name is (3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID101280426
Molecular FormulaC27H46N2O4Si
Molecular Weight490.76 g/mol
Exact Mass490.32
IUPAC Name(3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCO/N=C1\C=C2[C@@H](C)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)/C(CO[Si](C)(C)C)=N\OC)[C@@]2(C)CC1
InChIInChI=1S/C27H46N2O4Si/c1-18-15-20-21(25(2)12-9-19(28-31-4)16-23(18)25)10-13-26(3)22(20)11-14-27(26,30)24(29-32-5)17-33-34(6,7)8/h16,18,20-22,30H,9-15,17H2,1-8H3/b28-19-,29-24-/t18-,20+,21-,22-,25+,26-,27-/m0/s1
InChIKeyIOEHPHGYBBUPQJ-ZNBNDMOHSA-N
XLogP5.78
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.76
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

[(3E,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 20845915
(17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174173958
[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70519298
3-methoxyimino-17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 530047
acetic acid;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174483715
(6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 59809896
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6,10,13-trimethyl-17-(3,3,3-trideuterioprop-1-ynyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 169438719
(2E)-2-methoxyimino-2-[(3Z,8S,9S,10R,11S,13S,14S,17R)-3-methoxyimino-10,13-dimethyl-11,17-bis(trimethylsilyloxy)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 20845352
(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 172972262
(Z,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-13-(trimethylsilyloxymethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
CID 20845940
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165360209
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124

Frequently Asked Questions

What is the IUPAC name of (3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 101280426) is (3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is CO/N=C1\C=C2[C@@H](C)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)/C(CO[Si](C)(C)C)=N\OC)[C@@]2(C)CC1.
What is the InChIKey of (3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is IOEHPHGYBBUPQJ-ZNBNDMOHSA-N. The full InChI is InChI=1S/C27H46N2O4Si/c1-18-15-20-21(25(2)12-9-19(28-31-4)16-23(18)25)10-13-26(3)22(20)11-14-27(26,30)24(29-32-5)17-33-34(6,7)8/h16,18,20-22,30H,9-15,17H2,1-8H3/b28-19-,29-24-/t18-,20+,21-,22-,25+,26-,27-/m0/s1.
What are the key properties of (3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
(3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 490.76 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S,8R,9S,10R,13S,14S,17R)-3-methoxyimino-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 101280426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).