[3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate

C44H64N2O4 — CID 163546007

IUPAC[3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate
SMILESCC(C)=CCCCC(C)C1CCC2C3CC(OC(=O)c4cccc(N)c4)C4C(C)(C)C(OC(O)c5cccc(N)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C44H64N2O4/c1-27(2)12-8-9-13-28(3)34-18-19-35-33-26-37(49-40(47)29-14-10-16-31(45)24-29)39-42(4,5)38(50-41(48)30-15-11-17-32(46)25-30)21-23-44(39,7)36(33)20-22-43(34,35)6/h10-12,14-17,24-25,28,33-39,41,48H,8-9,13,18-23,26,45-46H2,1-7H3
InChIKeyFFBRVSSKRQEYFQ-UHFFFAOYSA-N
MW685.01 g/mol
LogP10.13
Rot. Bonds10

About [3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate

[3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate (PubChem CID 163546007) has the molecular formula C44H64N2O4 and a molecular weight of 685.01 g/mol. Its IUPAC name is [3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate.

Molecular Properties

Compound Name[3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate
PubChem CID163546007
Molecular FormulaC44H64N2O4
Molecular Weight685.01 g/mol
Exact Mass684.49
IUPAC Name[3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate
SMILESCC(C)=CCCCC(C)C1CCC2C3CC(OC(=O)c4cccc(N)c4)C4C(C)(C)C(OC(O)c5cccc(N)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C44H64N2O4/c1-27(2)12-8-9-13-28(3)34-18-19-35-33-26-37(49-40(47)29-14-10-16-31(45)24-29)39-42(4,5)38(50-41(48)30-15-11-17-32(46)25-30)21-23-44(39,7)36(33)20-22-43(34,35)6/h10-12,14-17,24-25,28,33-39,41,48H,8-9,13,18-23,26,45-46H2,1-7H3
InChIKeyFFBRVSSKRQEYFQ-UHFFFAOYSA-N
XLogP10.13
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.01
LogP ≤ 510.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate with MolForge

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Related Compounds

[6-(3-aminobenzoyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-aminobenzoate;[6-(3-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
CID 160894730
[4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-5-silylbenzoate
CID 137329150
[6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 58715762
[4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] 3,5-diaminobenzoate
CID 58050884
[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-diaminobenzoate
CID 174694092
4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
CID 90328949
2-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,4-diamine
CID 58069123
[6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate
CID 144748571
[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate
CID 58566970
bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate
CID 134830658
4-[2,7,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]benzene-1,3-diamine
CID 144691228
1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine
CID 144635754

Frequently Asked Questions

What is the IUPAC name of [3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate?
The IUPAC name of [3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate (CID 163546007) is [3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate.
What is the SMILES notation for [3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate?
The canonical SMILES for [3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate is CC(C)=CCCCC(C)C1CCC2C3CC(OC(=O)c4cccc(N)c4)C4C(C)(C)C(OC(O)c5cccc(N)c5)CCC4(C)C3CCC12C.
What is the InChIKey of [3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate?
The InChIKey is FFBRVSSKRQEYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N2O4/c1-27(2)12-8-9-13-28(3)34-18-19-35-33-26-37(49-40(47)29-14-10-16-31(45)24-29)39-42(4,5)38(50-41(48)30-15-11-17-32(46)25-30)21-23-44(39,7)36(33)20-22-43(34,35)6/h10-12,14-17,24-25,28,33-39,41,48H,8-9,13,18-23,26,45-46H2,1-7H3.
What are the key properties of [3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate?
[3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate has a molecular weight of 685.01 g/mol, XLogP of 10.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-aminophenyl)-hydroxymethoxy]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 3-aminobenzoate is sourced from PubChem (CID 163546007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).