bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate

C59H89ClN3O7P — CID 162050238

IUPACbis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate
SMILESC.C.CC(=O)Cl.CC(=O)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C.CC(=O)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C.CC1(C(N)=O)CCCC2(C)c3ccccc3CCC12.O.P
InChIInChI=1S/2C19H25NO2.C17H23NO.C2H3ClO.2CH4.H2O.H3P/c2*1-12(21)13-5-7-15-14(11-13)6-8-16-18(15,2)9-4-10-19(16,3)17(20)22;1-16-10-5-11-17(2,15(18)19)14(16)9-8-12-6-3-4-7-13(12)16;1-2(3)4;;;;/h2*5,7,11,16H,4,6,8-10H2,1-3H3,(H2,20,22);3-4,6-7,14H,5,8-11H2,1-2H3,(H2,18,19);1H3;2*1H4;1H2;1H3
InChIKeyAKSCZFWNDDLMLU-UHFFFAOYSA-N
MW1018.80 g/mol
LogP11.23
Rot. Bonds5

About bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate

bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate (PubChem CID 162050238) has the molecular formula C59H89ClN3O7P and a molecular weight of 1018.80 g/mol. Its IUPAC name is bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate.

Molecular Properties

Compound Namebis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate
PubChem CID162050238
Molecular FormulaC59H89ClN3O7P
Molecular Weight1018.80 g/mol
Exact Mass1017.61
IUPAC Namebis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate
SMILESC.C.CC(=O)Cl.CC(=O)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C.CC(=O)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C.CC1(C(N)=O)CCCC2(C)c3ccccc3CCC12.O.P
InChIInChI=1S/2C19H25NO2.C17H23NO.C2H3ClO.2CH4.H2O.H3P/c2*1-12(21)13-5-7-15-14(11-13)6-8-16-18(15,2)9-4-10-19(16,3)17(20)22;1-16-10-5-11-17(2,15(18)19)14(16)9-8-12-6-3-4-7-13(12)16;1-2(3)4;;;;/h2*5,7,11,16H,4,6,8-10H2,1-3H3,(H2,20,22);3-4,6-7,14H,5,8-11H2,1-2H3,(H2,18,19);1H3;2*1H4;1H2;1H3
InChIKeyAKSCZFWNDDLMLU-UHFFFAOYSA-N
XLogP11.23
TPSA211.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.80
LogP ≤ 511.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate with MolForge

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Related Compounds

(1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 73330747
1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 11484239
1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride
CID 144508012
methyl (1R,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10958001
7-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 11335200
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 146242357
1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone
CID 59078697
ethyl 4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2-carboxylate
CID 142943737
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol
CID 24806142
(1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine
CID 3733027
calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)
CID 155679271

Frequently Asked Questions

What is the IUPAC name of bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate?
The IUPAC name of bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate (CID 162050238) is bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate.
What is the SMILES notation for bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate?
The canonical SMILES for bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate is C.C.CC(=O)Cl.CC(=O)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C.CC(=O)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C.CC1(C(N)=O)CCCC2(C)c3ccccc3CCC12.O.P.
What is the InChIKey of bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate?
The InChIKey is AKSCZFWNDDLMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H25NO2.C17H23NO.C2H3ClO.2CH4.H2O.H3P/c2*1-12(21)13-5-7-15-14(11-13)6-8-16-18(15,2)9-4-10-19(16,3)17(20)22;1-16-10-5-11-17(2,15(18)19)14(16)9-8-12-6-3-4-7-13(12)16;1-2(3)4;;;;/h2*5,7,11,16H,4,6,8-10H2,1-3H3,(H2,20,22);3-4,6-7,14H,5,8-11H2,1-2H3,(H2,18,19);1H3;2*1H4;1H2;1H3.
What are the key properties of bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate?
bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate has a molecular weight of 1018.80 g/mol, XLogP of 11.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate is sourced from PubChem (CID 162050238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).