ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane

C32H59NO3 — CID 145078345

IUPACethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane
SMILESC.CC.CC[C@H]1CC2C3CCC(CCCC(=O)N4CCOOC4C)C3(C)CC[C@@H]2C2(C)CCCCC12
InChIInChI=1S/C29H49NO3.C2H6.CH4/c1-5-21-19-23-25-13-12-22(9-8-11-27(31)30-17-18-32-33-20(30)2)28(25,3)16-14-26(23)29(4)15-7-6-10-24(21)29;1-2;/h20-26H,5-19H2,1-4H3;1-2H3;1H4/t20?,21-,22?,23?,24?,25?,26-,28?,29?;;/m0../s1
InChIKeyKQLNVOPHWULYKF-XKOJRWSRSA-N
MW505.83 g/mol
LogP8.64
Rot. Bonds5

About ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane

ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane (PubChem CID 145078345) has the molecular formula C32H59NO3 and a molecular weight of 505.83 g/mol. Its IUPAC name is ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane.

Molecular Properties

Compound Nameethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane
PubChem CID145078345
Molecular FormulaC32H59NO3
Molecular Weight505.83 g/mol
Exact Mass505.45
IUPAC Nameethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane
SMILESC.CC.CC[C@H]1CC2C3CCC(CCCC(=O)N4CCOOC4C)C3(C)CC[C@@H]2C2(C)CCCCC12
InChIInChI=1S/C29H49NO3.C2H6.CH4/c1-5-21-19-23-25-13-12-22(9-8-11-27(31)30-17-18-32-33-20(30)2)28(25,3)16-14-26(23)29(4)15-7-6-10-24(21)29;1-2;/h20-26H,5-19H2,1-4H3;1-2H3;1H4/t20?,21-,22?,23?,24?,25?,26-,28?,29?;;/m0../s1
InChIKeyKQLNVOPHWULYKF-XKOJRWSRSA-N
XLogP8.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.83
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane with MolForge

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Related Compounds

3-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpropan-1-amine
CID 154973667
(6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate
CID 145177951
4-[4-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]sulfanylbenzoic acid
CID 145177433
methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate
CID 142450674
3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1,2,4-oxadiazole
CID 130380093
1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea
CID 145089950
3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1H-1,2,4-triazole
CID 130380083
6-ethyl-17-(4-hydroxybutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144967358
(6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145178001
(4R)-4-[(6S,10S,13R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 146966944
ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 144728583
(8S,9S,10S,13R,14S,17S)-17-ethyl-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57037714

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane?
The IUPAC name of ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane (CID 145078345) is ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane.
What is the SMILES notation for ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane?
The canonical SMILES for ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane is C.CC.CC[C@H]1CC2C3CCC(CCCC(=O)N4CCOOC4C)C3(C)CC[C@@H]2C2(C)CCCCC12.
What is the InChIKey of ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane?
The InChIKey is KQLNVOPHWULYKF-XKOJRWSRSA-N. The full InChI is InChI=1S/C29H49NO3.C2H6.CH4/c1-5-21-19-23-25-13-12-22(9-8-11-27(31)30-17-18-32-33-20(30)2)28(25,3)16-14-26(23)29(4)15-7-6-10-24(21)29;1-2;/h20-26H,5-19H2,1-4H3;1-2H3;1H4/t20?,21-,22?,23?,24?,25?,26-,28?,29?;;/m0../s1.
What are the key properties of ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane?
ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane has a molecular weight of 505.83 g/mol, XLogP of 8.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane is sourced from PubChem (CID 145078345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).