[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate

C32H50O9 — CID 162924278

IUPAC[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C32H50O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h12,18-21,24-26,34-36,39-40H,10-11,13-15H2,1-9H3/t18-,19+,20+,21-,24+,25+,26-,29+,30-,31-,32+/m1/s1
InChIKeyWHAMVNNUKPEGNY-SYNFVWLBSA-N
MW578.74 g/mol
LogP2.49
Rot. Bonds6

About [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate

[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate (PubChem CID 162924278) has the molecular formula C32H50O9 and a molecular weight of 578.74 g/mol. Its IUPAC name is [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate.

Molecular Properties

Compound Name[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
PubChem CID162924278
Molecular FormulaC32H50O9
Molecular Weight578.74 g/mol
Exact Mass578.35
IUPAC Name[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C32H50O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h12,18-21,24-26,34-36,39-40H,10-11,13-15H2,1-9H3/t18-,19+,20+,21-,24+,25+,26-,29+,30-,31-,32+/m1/s1
InChIKeyWHAMVNNUKPEGNY-SYNFVWLBSA-N
XLogP2.49
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate?
The IUPAC name of [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate (CID 162924278) is [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate.
What is the SMILES notation for [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate?
The canonical SMILES for [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate is CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C.
What is the InChIKey of [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate?
The InChIKey is WHAMVNNUKPEGNY-SYNFVWLBSA-N. The full InChI is InChI=1S/C32H50O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h12,18-21,24-26,34-36,39-40H,10-11,13-15H2,1-9H3/t18-,19+,20+,21-,24+,25+,26-,29+,30-,31-,32+/m1/s1.
What are the key properties of [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate?
[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate has a molecular weight of 578.74 g/mol, XLogP of 2.49, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,7S,8S,9S,10R,13R,14S,16R,17R)-2,3,7,16-tetrahydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate is sourced from PubChem (CID 162924278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).