(3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid

C28H47NO2 — CID 144722497

IUPAC(3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
SMILES[H]/N=C/C(C)(C)[C@@H]1CCC2(C)[C@H](CCC3[C@H]4CCCC4(C(=O)O)CC[C@]32C)C1(C)CCC
InChIInChI=1S/C28H47NO2/c1-7-13-25(4)21(24(2,3)18-29)12-15-27(6)22(25)11-10-19-20-9-8-14-28(20,23(30)31)17-16-26(19,27)5/h18-22,29H,7-17H2,1-6H3,(H,30,31)/b29-18+/t19?,20-,21+,22-,25?,26-,27?,28?/m1/s1
InChIKeyBHQXSRSSBSZQTD-NHOVFINBSA-N
MW429.69 g/mol
LogP7.58
Rot. Bonds5

About (3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid

(3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid (PubChem CID 144722497) has the molecular formula C28H47NO2 and a molecular weight of 429.69 g/mol. Its IUPAC name is (3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid.

Molecular Properties

Compound Name(3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
PubChem CID144722497
Molecular FormulaC28H47NO2
Molecular Weight429.69 g/mol
Exact Mass429.36
IUPAC Name(3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
SMILES[H]/N=C/C(C)(C)[C@@H]1CCC2(C)[C@H](CCC3[C@H]4CCCC4(C(=O)O)CC[C@]32C)C1(C)CCC
InChIInChI=1S/C28H47NO2/c1-7-13-25(4)21(24(2,3)18-29)12-15-27(6)22(25)11-10-19-20-9-8-14-28(20,23(30)31)17-16-26(19,27)5/h18-22,29H,7-17H2,1-6H3,(H,30,31)/b29-18+/t19?,20-,21+,22-,25?,26-,27?,28?/m1/s1
InChIKeyBHQXSRSSBSZQTD-NHOVFINBSA-N
XLogP7.58
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
The IUPAC name of (3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid (CID 144722497) is (3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid.
What is the SMILES notation for (3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
The canonical SMILES for (3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid is [H]/N=C/C(C)(C)[C@@H]1CCC2(C)[C@H](CCC3[C@H]4CCCC4(C(=O)O)CC[C@]32C)C1(C)CCC.
What is the InChIKey of (3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
The InChIKey is BHQXSRSSBSZQTD-NHOVFINBSA-N. The full InChI is InChI=1S/C28H47NO2/c1-7-13-25(4)21(24(2,3)18-29)12-15-27(6)22(25)11-10-19-20-9-8-14-28(20,23(30)31)17-16-26(19,27)5/h18-22,29H,7-17H2,1-6H3,(H,30,31)/b29-18+/t19?,20-,21+,22-,25?,26-,27?,28?/m1/s1.
What are the key properties of (3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
(3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid has a molecular weight of 429.69 g/mol, XLogP of 7.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,9R,14R)-3-(1-imino-2-methylpropan-2-yl)-4,9,10-trimethyl-4-propyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid is sourced from PubChem (CID 144722497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).