[(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate

C32H44O11 — CID 102147301

IUPAC[(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate
SMILESCO[C@@H]1[C@@H](O)[C@H](OC2CC3CC[C@@H]4[C@H](C(=O)C[C@]5(C)C(C6=CC(=O)OC6)=CC[C@]45O)[C@@]3(C)CC2O)O[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C32H44O11/c1-15-27(42-16(2)33)28(39-5)26(37)29(41-15)43-23-11-18-6-7-20-25(30(18,3)12-21(23)34)22(35)13-31(4)19(8-9-32(20,31)38)17-10-24(36)40-14-17/h8,10,15,18,20-21,23,25-29,34,37-38H,6-7,9,11-14H2,1-5H3/t15-,18?,20-,21?,23?,25-,26-,27+,28-,29+,30+,31-,32+/m1/s1
InChIKeySSNIVFZPYRBNCY-SPWLXTJPSA-N
MW604.69 g/mol
LogP1.75
Rot. Bonds5

About [(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate

[(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 102147301) has the molecular formula C32H44O11 and a molecular weight of 604.69 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate
PubChem CID102147301
Molecular FormulaC32H44O11
Molecular Weight604.69 g/mol
Exact Mass604.29
IUPAC Name[(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate
SMILESCO[C@@H]1[C@@H](O)[C@H](OC2CC3CC[C@@H]4[C@H](C(=O)C[C@]5(C)C(C6=CC(=O)OC6)=CC[C@]45O)[C@@]3(C)CC2O)O[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C32H44O11/c1-15-27(42-16(2)33)28(39-5)26(37)29(41-15)43-23-11-18-6-7-20-25(30(18,3)12-21(23)34)22(35)13-31(4)19(8-9-32(20,31)38)17-10-24(36)40-14-17/h8,10,15,18,20-21,23,25-29,34,37-38H,6-7,9,11-14H2,1-5H3/t15-,18?,20-,21?,23?,25-,26-,27+,28-,29+,30+,31-,32+/m1/s1
InChIKeySSNIVFZPYRBNCY-SPWLXTJPSA-N
XLogP1.75
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate (CID 102147301) is [(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate is CO[C@@H]1[C@@H](O)[C@H](OC2CC3CC[C@@H]4[C@H](C(=O)C[C@]5(C)C(C6=CC(=O)OC6)=CC[C@]45O)[C@@]3(C)CC2O)O[C@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate?
The InChIKey is SSNIVFZPYRBNCY-SPWLXTJPSA-N. The full InChI is InChI=1S/C32H44O11/c1-15-27(42-16(2)33)28(39-5)26(37)29(41-15)43-23-11-18-6-7-20-25(30(18,3)12-21(23)34)22(35)13-31(4)19(8-9-32(20,31)38)17-10-24(36)40-14-17/h8,10,15,18,20-21,23,25-29,34,37-38H,6-7,9,11-14H2,1-5H3/t15-,18?,20-,21?,23?,25-,26-,27+,28-,29+,30+,31-,32+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate?
[(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 604.69 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-[[(8R,9S,10S,13R,14S)-2,14-dihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 102147301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).