1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane

C57H96N2O2 — CID 158102815

IUPAC1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane
SMILESC.C.CC(=O)C1(C)CCCC2(C)c3cc(Cc4cc5c(cc4C(C)C)CCC4C(C)(C(C)=O)CCCC54C)c(C(C)C)cc3CCC12.CNCCCCCCCCCCNC
InChIInChI=1S/C43H60O2.C12H28N2.2CH4/c1-26(2)34-22-30-13-15-38-40(7,28(5)44)17-11-19-42(38,9)36(30)24-32(34)21-33-25-37-31(23-35(33)27(3)4)14-16-39-41(8,29(6)45)18-12-20-43(37,39)10;1-13-11-9-7-5-3-4-6-8-10-12-14-2;;/h22-27,38-39H,11-21H2,1-10H3;13-14H,3-12H2,1-2H3;2*1H4
InChIKeyFPLZFHMQRIWHSK-UHFFFAOYSA-N
MW841.41 g/mol
LogP14.54
Rot. Bonds17

About 1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane

1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane (PubChem CID 158102815) has the molecular formula C57H96N2O2 and a molecular weight of 841.41 g/mol. Its IUPAC name is 1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane.

Molecular Properties

Compound Name1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane
PubChem CID158102815
Molecular FormulaC57H96N2O2
Molecular Weight841.41 g/mol
Exact Mass840.75
IUPAC Name1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane
SMILESC.C.CC(=O)C1(C)CCCC2(C)c3cc(Cc4cc5c(cc4C(C)C)CCC4C(C)(C(C)=O)CCCC54C)c(C(C)C)cc3CCC12.CNCCCCCCCCCCNC
InChIInChI=1S/C43H60O2.C12H28N2.2CH4/c1-26(2)34-22-30-13-15-38-40(7,28(5)44)17-11-19-42(38,9)36(30)24-32(34)21-33-25-37-31(23-35(33)27(3)4)14-16-39-41(8,29(6)45)18-12-20-43(37,39)10;1-13-11-9-7-5-3-4-6-8-10-12-14-2;;/h22-27,38-39H,11-21H2,1-10H3;13-14H,3-12H2,1-2H3;2*1H4
InChIKeyFPLZFHMQRIWHSK-UHFFFAOYSA-N
XLogP14.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.41
LogP ≤ 514.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane with MolForge

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Related Compounds

[6-[[8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 146657083
1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one
CID 171579204
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 3070413
1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone
CID 59078697
(4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 175303787
1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline
CID 158593929
sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate
CID 24892838
methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11825655
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione
CID 59078712

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane?
The IUPAC name of 1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane (CID 158102815) is 1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane.
What is the SMILES notation for 1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane?
The canonical SMILES for 1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane is C.C.CC(=O)C1(C)CCCC2(C)c3cc(Cc4cc5c(cc4C(C)C)CCC4C(C)(C(C)=O)CCCC54C)c(C(C)C)cc3CCC12.CNCCCCCCCCCCNC.
What is the InChIKey of 1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane?
The InChIKey is FPLZFHMQRIWHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O2.C12H28N2.2CH4/c1-26(2)34-22-30-13-15-38-40(7,28(5)44)17-11-19-42(38,9)36(30)24-32(34)21-33-25-37-31(23-35(33)27(3)4)14-16-39-41(8,29(6)45)18-12-20-43(37,39)10;1-13-11-9-7-5-3-4-6-8-10-12-14-2;;/h22-27,38-39H,11-21H2,1-10H3;13-14H,3-12H2,1-2H3;2*1H4.
What are the key properties of 1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane?
1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane has a molecular weight of 841.41 g/mol, XLogP of 14.54, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane is sourced from PubChem (CID 158102815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).