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

C27H44O3 — CID 57229303

IUPAC(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC=CO[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)O)C1
InChIInChI=1S/C27H44O3/c1-5-16-30-20-12-14-26(3)19(17-20)7-8-21-23-10-9-22(18(2)6-11-25(28)29)27(23,4)15-13-24(21)26/h5,16,18-24H,6-15,17H2,1-4H3,(H,28,29)/t18-,19?,20-,21?,22-,23?,24?,26+,27-/m1/s1
InChIKeyIQXYMQPRZPIFTC-BJSLBWNASA-N
MW416.65 g/mol
LogP7.07
Rot. Bonds6

About (4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-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-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-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 57229303) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-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-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID57229303
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC=CO[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)O)C1
InChIInChI=1S/C27H44O3/c1-5-16-30-20-12-14-26(3)19(17-20)7-8-21-23-10-9-22(18(2)6-11-25(28)29)27(23,4)15-13-24(21)26/h5,16,18-24H,6-15,17H2,1-4H3,(H,28,29)/t18-,19?,20-,21?,22-,23?,24?,26+,27-/m1/s1
InChIKeyIQXYMQPRZPIFTC-BJSLBWNASA-N
XLogP7.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-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

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Related Compounds

ethane;(4R)-4-[(3R,17R)-3-formyloxy-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;methane
CID 167510356
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-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 155454665
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-fluoroethoxy)-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 155454178
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454241
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-methoxyethoxy)-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 155454248
(4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-(3-hydroxypropoxy)-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 141021756
4-[(3R,5R,9R,10S,13R,14S)-3-[(2S)-2-amino-3-carboxypropanoyl]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 69298113
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 156857608
4-[(3R,5R,9S,10S,13R)-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 70834894
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-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 53393619
(4R)-4-[(3S,10S,13R)-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 155152908
4-[(3R,5R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126492933

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-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-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 57229303) is (4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-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-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-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-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC=CO[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)O)C1.
What is the InChIKey of (4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-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 IQXYMQPRZPIFTC-BJSLBWNASA-N. The full InChI is InChI=1S/C27H44O3/c1-5-16-30-20-12-14-26(3)19(17-20)7-8-21-23-10-9-22(18(2)6-11-25(28)29)27(23,4)15-13-24(21)26/h5,16,18-24H,6-15,17H2,1-4H3,(H,28,29)/t18-,19?,20-,21?,22-,23?,24?,26+,27-/m1/s1.
What are the key properties of (4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-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-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-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 416.65 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-prop-1-enoxy-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 57229303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).