[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

C37H58N2O2 — CID 58050884

IUPAC[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
SMILESCC(C)=CCCCC(C)C1CCC2C3CCC4C(C)(C)CC(OC(=O)c5cc(N)cc(N)c5)CC4(C)C3CCC12C
InChIInChI=1S/C37H58N2O2/c1-23(2)10-8-9-11-24(3)30-13-14-31-29-12-15-33-35(4,5)21-28(22-37(33,7)32(29)16-17-36(30,31)6)41-34(40)25-18-26(38)20-27(39)19-25/h10,18-20,24,28-33H,8-9,11-17,21-22,38-39H2,1-7H3
InChIKeyIWOQJQXTCQRMQV-UHFFFAOYSA-N
MW562.88 g/mol
LogP9.44
Rot. Bonds7

About [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

[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 (PubChem CID 58050884) has the molecular formula C37H58N2O2 and a molecular weight of 562.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58050884
Molecular FormulaC37H58N2O2
Molecular Weight562.88 g/mol
Exact Mass562.45
IUPAC Name[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
SMILESCC(C)=CCCCC(C)C1CCC2C3CCC4C(C)(C)CC(OC(=O)c5cc(N)cc(N)c5)CC4(C)C3CCC12C
InChIInChI=1S/C37H58N2O2/c1-23(2)10-8-9-11-24(3)30-13-14-31-29-12-15-33-35(4,5)21-28(22-37(33,7)32(29)16-17-36(30,31)6)41-34(40)25-18-26(38)20-27(39)19-25/h10,18-20,24,28-33H,8-9,11-17,21-22,38-39H2,1-7H3
InChIKeyIWOQJQXTCQRMQV-UHFFFAOYSA-N
XLogP9.44
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.88
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-(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
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
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methane
CID 144519897
[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
[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
[(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
[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
CID 168664953
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
[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
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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] 3,4,5-trifluorobenzoate
CID 100984308
5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(7-methyloct-6-en-2-yl)-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine
CID 58289385

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)=CCCCC(C)C1CCC2C3CCC4C(C)(C)CC(OC(=O)c5cc(N)cc(N)c5)CC4(C)C3CCC12C.
What is the InChIKey of [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?
The InChIKey is IWOQJQXTCQRMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N2O2/c1-23(2)10-8-9-11-24(3)30-13-14-31-29-12-15-33-35(4,5)21-28(22-37(33,7)32(29)16-17-36(30,31)6)41-34(40)25-18-26(38)20-27(39)19-25/h10,18-20,24,28-33H,8-9,11-17,21-22,38-39H2,1-7H3.
What are the key properties of [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?
[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 has a molecular weight of 562.88 g/mol, XLogP of 9.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58050884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).