N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C34H51NO2S2 — CID 143830329

IUPACN-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=N/C(=C\SCC)C1=CCCC=C1.C=O.CC1CC2(C)C(C)CCC2C2CCC3=CC(=O)C=CC3(C)C12.CS
InChIInChI=1S/C21H30O.C11H15NS.CH2O.CH4S/c1-13-12-21(4)14(2)5-8-18(21)17-7-6-15-11-16(22)9-10-20(15,3)19(13)17;1-3-13-9-11(12-2)10-7-5-4-6-8-10;2*1-2/h9-11,13-14,17-19H,5-8,12H2,1-4H3;5,7-9H,2-4,6H2,1H3;1H2;2H,1H3/b;11-9-;;
InChIKeyHAUNBGZVGCMXMF-TXDDRSRISA-N
MW569.92 g/mol
LogP9.10
Rot. Bonds4

About N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 143830329) has the molecular formula C34H51NO2S2 and a molecular weight of 569.92 g/mol. Its IUPAC name is N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound NameN-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID143830329
Molecular FormulaC34H51NO2S2
Molecular Weight569.92 g/mol
Exact Mass569.34
IUPAC NameN-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=N/C(=C\SCC)C1=CCCC=C1.C=O.CC1CC2(C)C(C)CCC2C2CCC3=CC(=O)C=CC3(C)C12.CS
InChIInChI=1S/C21H30O.C11H15NS.CH2O.CH4S/c1-13-12-21(4)14(2)5-8-18(21)17-7-6-15-11-16(22)9-10-20(15,3)19(13)17;1-3-13-9-11(12-2)10-7-5-4-6-8-10;2*1-2/h9-11,13-14,17-19H,5-8,12H2,1-4H3;5,7-9H,2-4,6H2,1H3;1H2;2H,1H3/b;11-9-;;
InChIKeyHAUNBGZVGCMXMF-TXDDRSRISA-N
XLogP9.10
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.92
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(9S,10R,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,11,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 157026656
17-hydroxy-17-(2-hydroxyacetyl)-10,11,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 162304087
methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine
CID 143830354
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
(10R,11S,13S,17S)-17-[(dimethylamino)methyl]-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129187261
(8S,9S,10R,13R,14S,17R)-11-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162952134
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 22826515
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-3-oxo-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 163534936
(1S,2S,5S,6S,9R,11R,12S,13R)-11-hydroxy-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-diene-8,16-dione
CID 12044304

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 143830329) is N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C=N/C(=C\SCC)C1=CCCC=C1.C=O.CC1CC2(C)C(C)CCC2C2CCC3=CC(=O)C=CC3(C)C12.CS.
What is the InChIKey of N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HAUNBGZVGCMXMF-TXDDRSRISA-N. The full InChI is InChI=1S/C21H30O.C11H15NS.CH2O.CH4S/c1-13-12-21(4)14(2)5-8-18(21)17-7-6-15-11-16(22)9-10-20(15,3)19(13)17;1-3-13-9-11(12-2)10-7-5-4-6-8-10;2*1-2/h9-11,13-14,17-19H,5-8,12H2,1-4H3;5,7-9H,2-4,6H2,1H3;1H2;2H,1H3/b;11-9-;;.
What are the key properties of N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 569.92 g/mol, XLogP of 9.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-cyclohexa-1,5-dien-1-yl-2-ethylsulfanylethenyl]methanimine;formaldehyde;methanethiol;10,11,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 143830329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).