(8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid

C27H38O9 — CID 90735501

IUPAC(8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC(C(=O)O)[C@@H]3[C@@H]2C(OC(C)=O)C[C@@]2(C)[C@H]3CC[C@@]2(O)CCC(=O)O)C1
InChIInChI=1S/C27H38O9/c1-14(28)35-17-5-8-25(3)16(11-17)12-18(24(32)33)22-19-6-9-27(34,10-7-21(30)31)26(19,4)13-20(23(22)25)36-15(2)29/h12,17-20,22-23,34H,5-11,13H2,1-4H3,(H,30,31)(H,32,33)/t17?,18?,19-,20?,22-,23-,25-,26-,27+/m0/s1
InChIKeyWXQRBEPZUYBZAP-AKDVYXCVSA-N
MW506.59 g/mol
LogP3.33
Rot. Bonds6

About (8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid

(8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid (PubChem CID 90735501) has the molecular formula C27H38O9 and a molecular weight of 506.59 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid
PubChem CID90735501
Molecular FormulaC27H38O9
Molecular Weight506.59 g/mol
Exact Mass506.25
IUPAC Name(8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC(C(=O)O)[C@@H]3[C@@H]2C(OC(C)=O)C[C@@]2(C)[C@H]3CC[C@@]2(O)CCC(=O)O)C1
InChIInChI=1S/C27H38O9/c1-14(28)35-17-5-8-25(3)16(11-17)12-18(24(32)33)22-19-6-9-27(34,10-7-21(30)31)26(19,4)13-20(23(22)25)36-15(2)29/h12,17-20,22-23,34H,5-11,13H2,1-4H3,(H,30,31)(H,32,33)/t17?,18?,19-,20?,22-,23-,25-,26-,27+/m0/s1
InChIKeyWXQRBEPZUYBZAP-AKDVYXCVSA-N
XLogP3.33
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid (CID 90735501) is (8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid is CC(=O)OC1CC[C@@]2(C)C(=CC(C(=O)O)[C@@H]3[C@@H]2C(OC(C)=O)C[C@@]2(C)[C@H]3CC[C@@]2(O)CCC(=O)O)C1.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid?
The InChIKey is WXQRBEPZUYBZAP-AKDVYXCVSA-N. The full InChI is InChI=1S/C27H38O9/c1-14(28)35-17-5-8-25(3)16(11-17)12-18(24(32)33)22-19-6-9-27(34,10-7-21(30)31)26(19,4)13-20(23(22)25)36-15(2)29/h12,17-20,22-23,34H,5-11,13H2,1-4H3,(H,30,31)(H,32,33)/t17?,18?,19-,20?,22-,23-,25-,26-,27+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid?
(8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid has a molecular weight of 506.59 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-3,11-diacetyloxy-17-(2-carboxyethyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carboxylic acid is sourced from PubChem (CID 90735501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).