(4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C28H48O4 — CID 150086627

IUPAC(4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCCC1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)C(OCOC)C[C@@H]23)[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C28H48O4/c1-6-19-15-20-22(27(3)13-8-7-9-21(19)27)12-14-28(4)23(20)16-24(32-17-31-5)26(28)18(2)10-11-25(29)30/h18-24,26H,6-17H2,1-5H3,(H,29,30)/t18-,19?,20-,21+,22+,23+,24?,26+,27+,28+/m1/s1
InChIKeyDSJGJVOIKSDFNP-RDYGGWIRSA-N
MW448.69 g/mol
LogP6.77
Rot. Bonds8

About (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 150086627) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID150086627
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name(4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCCC1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)C(OCOC)C[C@@H]23)[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C28H48O4/c1-6-19-15-20-22(27(3)13-8-7-9-21(19)27)12-14-28(4)23(20)16-24(32-17-31-5)26(28)18(2)10-11-25(29)30/h18-24,26H,6-17H2,1-5H3,(H,29,30)/t18-,19?,20-,21+,22+,23+,24?,26+,27+,28+/m1/s1
InChIKeyDSJGJVOIKSDFNP-RDYGGWIRSA-N
XLogP6.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-[(6S,10S,13R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 146966944
(4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 172743236
4-(6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 123414536
(2S,4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 134268584
4-[[(8R,9S,10S,13S,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-16-yl]oxy]-4-oxobutanoic acid
CID 154092910
(4R)-N-tert-butylsulfonyl-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 122664890
phenyl 2-[[(4R)-4-[(6S,8S,9S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
CID 170173679
(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(4-methoxyphenyl)sulfonylpentanamide
CID 122664870
methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate
CID 142450674
(4R)-4-[(5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(5-methoxy-2-pyridinyl)sulfonyl]pentanamide
CID 122664885
(3R,5S,6R,7R,8R,9S,10S,13S,14S,16S,17R)-6-ethyl-17-[(2R)-4-iodobutan-2-yl]-3,7,16-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 139488876
(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155645115

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 150086627) is (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CCC1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)C(OCOC)C[C@@H]23)[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is DSJGJVOIKSDFNP-RDYGGWIRSA-N. The full InChI is InChI=1S/C28H48O4/c1-6-19-15-20-22(27(3)13-8-7-9-21(19)27)12-14-28(4)23(20)16-24(32-17-31-5)26(28)18(2)10-11-25(29)30/h18-24,26H,6-17H2,1-5H3,(H,29,30)/t18-,19?,20-,21+,22+,23+,24?,26+,27+,28+/m1/s1.
What are the key properties of (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 448.69 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-6-ethyl-16-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 150086627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).