[(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate

C40H60O11 — CID 102447492

IUPAC[(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]2[C@@](C)(O)C(=O)/C=C/C(C)(C)O)O[C@@H](C)C[C@@H]1OC(C)=O
InChIInChI=1S/C40H60O11/c1-21-18-26(49-22(2)41)32(50-23(3)42)34(48-21)51-27-19-37(8)28-14-12-24-25(13-15-29(43)36(24,6)7)39(28,10)31(45)20-38(37,9)33(27)40(11,47)30(44)16-17-35(4,5)46/h12,16-17,21,25-29,32-34,43,46-47H,13-15,18-20H2,1-11H3/b17-16+/t21-,25+,26-,27+,28-,29-,32-,33-,34-,37-,38+,39-,40-/m0/s1
InChIKeyDTQCNFQYNFYSFP-LGLGDHPFSA-N
MW716.91 g/mol
LogP4.77
Rot. Bonds8

About [(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate

[(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate (PubChem CID 102447492) has the molecular formula C40H60O11 and a molecular weight of 716.91 g/mol. Its IUPAC name is [(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate
PubChem CID102447492
Molecular FormulaC40H60O11
Molecular Weight716.91 g/mol
Exact Mass716.41
IUPAC Name[(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]2[C@@](C)(O)C(=O)/C=C/C(C)(C)O)O[C@@H](C)C[C@@H]1OC(C)=O
InChIInChI=1S/C40H60O11/c1-21-18-26(49-22(2)41)32(50-23(3)42)34(48-21)51-27-19-37(8)28-14-12-24-25(13-15-29(43)36(24,6)7)39(28,10)31(45)20-38(37,9)33(27)40(11,47)30(44)16-17-35(4,5)46/h12,16-17,21,25-29,32-34,43,46-47H,13-15,18-20H2,1-11H3/b17-16+/t21-,25+,26-,27+,28-,29-,32-,33-,34-,37-,38+,39-,40-/m0/s1
InChIKeyDTQCNFQYNFYSFP-LGLGDHPFSA-N
XLogP4.77
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-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

Related Compounds

[(2S,3S,4S,6S)-3-acetyloxy-2-[[(2S,3R,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate
CID 162857578
[(2R,3R,4R,6R)-2-[[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-6-methyloxan-3-yl] acetate
CID 71574078
(2S,3S,8S,9R,10R,13R,14S,16S,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 171318751
(2S,3S,8R,9R,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163036480
(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 10577832
(2S,3S,8S,9R,10R,13R,14S,16R,17S)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163036481
(2S,3R,8R,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162970705
(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 10649544
[(2S,3S,8S,9S,10R,13R,14S,15R,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate
CID 25157278
(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 146321119
(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162888986
(2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
CID 162857879

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate (CID 102447492) is [(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]2[C@@](C)(O)C(=O)/C=C/C(C)(C)O)O[C@@H](C)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate?
The InChIKey is DTQCNFQYNFYSFP-LGLGDHPFSA-N. The full InChI is InChI=1S/C40H60O11/c1-21-18-26(49-22(2)41)32(50-23(3)42)34(48-21)51-27-19-37(8)28-14-12-24-25(13-15-29(43)36(24,6)7)39(28,10)31(45)20-38(37,9)33(27)40(11,47)30(44)16-17-35(4,5)46/h12,16-17,21,25-29,32-34,43,46-47H,13-15,18-20H2,1-11H3/b17-16+/t21-,25+,26-,27+,28-,29-,32-,33-,34-,37-,38+,39-,40-/m0/s1.
What are the key properties of [(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate?
[(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate has a molecular weight of 716.91 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6S)-3-acetyloxy-2-[[(3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 102447492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).