[(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate

C36H52O10 — CID 70691751

IUPAC[(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@H](OC(C)=O)C[C@@]32C)C(C)(C)C1=O
InChIInChI=1S/C36H52O10/c1-19(37)44-24-16-23-22(32(6,7)30(24)42)12-13-26-33(8)17-25(45-20(2)38)29(34(33,9)18-28(41)35(23,26)10)36(11,43)27(40)14-15-31(4,5)46-21(3)39/h12,23-26,29,43H,13-18H2,1-11H3/t23-,24+,25-,26+,29+,33+,34-,35+,36+/m1/s1
InChIKeyBRZFJUKYOFVEPP-HDBJJFLGSA-N
MW644.80 g/mol
LogP4.86
Rot. Bonds8

About [(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate

[(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (PubChem CID 70691751) has the molecular formula C36H52O10 and a molecular weight of 644.80 g/mol. Its IUPAC name is [(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
PubChem CID70691751
Molecular FormulaC36H52O10
Molecular Weight644.80 g/mol
Exact Mass644.36
IUPAC Name[(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@H](OC(C)=O)C[C@@]32C)C(C)(C)C1=O
InChIInChI=1S/C36H52O10/c1-19(37)44-24-16-23-22(32(6,7)30(24)42)12-13-26-33(8)17-25(45-20(2)38)29(34(33,9)18-28(41)35(23,26)10)36(11,43)27(40)14-15-31(4,5)46-21(3)39/h12,23-26,29,43H,13-18H2,1-11H3/t23-,24+,25-,26+,29+,33+,34-,35+,36+/m1/s1
InChIKeyBRZFJUKYOFVEPP-HDBJJFLGSA-N
XLogP4.86
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.80
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The IUPAC name of [(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (CID 70691751) is [(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.
What is the SMILES notation for [(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The canonical SMILES for [(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is CC(=O)O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@H](OC(C)=O)C[C@@]32C)C(C)(C)C1=O.
What is the InChIKey of [(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The InChIKey is BRZFJUKYOFVEPP-HDBJJFLGSA-N. The full InChI is InChI=1S/C36H52O10/c1-19(37)44-24-16-23-22(32(6,7)30(24)42)12-13-26-33(8)17-25(45-20(2)38)29(34(33,9)18-28(41)35(23,26)10)36(11,43)27(40)14-15-31(4,5)46-21(3)39/h12,23-26,29,43H,13-18H2,1-11H3/t23-,24+,25-,26+,29+,33+,34-,35+,36+/m1/s1.
What are the key properties of [(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
[(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate has a molecular weight of 644.80 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8S,9R,10R,13R,14S,16R,17R)-16-acetyloxy-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is sourced from PubChem (CID 70691751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).