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

C27H46O7 — CID 142421274

IUPAC(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid
SMILESC[C@H](CCC(O)C(O)(C(=O)O)C(O)(O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O7/c1-16(7-12-22(28)26(31,23(29)30)27(32,33)34)19-10-11-20-18-9-8-17-6-4-5-14-24(17,2)21(18)13-15-25(19,20)3/h16-22,28,31-34H,4-15H2,1-3H3,(H,29,30)/t16-,17?,18+,19-,20+,21+,22?,24+,25-,26?/m1/s1
InChIKeyRTRQJLZRDTZVDQ-SQBBHIBYSA-N
MW482.66 g/mol
LogP3.26
Rot. Bonds7

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

(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid (PubChem CID 142421274) has the molecular formula C27H46O7 and a molecular weight of 482.66 g/mol. Its IUPAC name is (6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid.

Molecular Properties

Compound Name(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid
PubChem CID142421274
Molecular FormulaC27H46O7
Molecular Weight482.66 g/mol
Exact Mass482.32
IUPAC Name(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid
SMILESC[C@H](CCC(O)C(O)(C(=O)O)C(O)(O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O7/c1-16(7-12-22(28)26(31,23(29)30)27(32,33)34)19-10-11-20-18-9-8-17-6-4-5-14-24(17,2)21(18)13-15-25(19,20)3/h16-22,28,31-34H,4-15H2,1-3H3,(H,29,30)/t16-,17?,18+,19-,20+,21+,22?,24+,25-,26?/m1/s1
InChIKeyRTRQJLZRDTZVDQ-SQBBHIBYSA-N
XLogP3.26
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-hydroxy-2-(trihydroxymethyl)heptanoic acid
CID 71352640
(6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-ol
CID 141445319
4-[(5S,10S,13R)-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 130392407
(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-hydroxy-2-methylheptan-3-one
CID 22817649
(6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-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-hydroxy-2-methylheptan-3-one
CID 101016895
6-[(8R,9S,10S,13R,14S,17R)-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-methylheptan-3-ol
CID 175525620
2-[[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-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]-hydroxyamino]-2,2-dihydroxyacetic acid
CID 87652220
17-[(2R)-hex-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145429421
(8R)-8-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid
CID 141013079
(4R)-4-[(8R,9S,10S,13R,14S,17R)-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-hydroxypentanoic acid
CID 67422765
4-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2,3-trihydroxypentanoic acid
CID 174842994
(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptane-1,3-diol
CID 90867580

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid?
The IUPAC name of (6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid (CID 142421274) is (6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid.
What is the SMILES notation for (6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid?
The canonical SMILES for (6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid is C[C@H](CCC(O)C(O)(C(=O)O)C(O)(O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid?
The InChIKey is RTRQJLZRDTZVDQ-SQBBHIBYSA-N. The full InChI is InChI=1S/C27H46O7/c1-16(7-12-22(28)26(31,23(29)30)27(32,33)34)19-10-11-20-18-9-8-17-6-4-5-14-24(17,2)21(18)13-15-25(19,20)3/h16-22,28,31-34H,4-15H2,1-3H3,(H,29,30)/t16-,17?,18+,19-,20+,21+,22?,24+,25-,26?/m1/s1.
What are the key properties of (6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid?
(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid has a molecular weight of 482.66 g/mol, XLogP of 3.26, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid is sourced from PubChem (CID 142421274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).