[(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C34H52O8 — CID 122178981

IUPAC[(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H]4C[C@H]([C@H](O)C(C)(C)O)OC4=O)[C@]3(C)[C@H](OC(C)=O)C[C@H]2C1(C)C
InChIInChI=1S/C34H52O8/c1-18(35)40-26-13-15-33(8)24-12-14-32(7)21(20-16-22(42-29(20)38)28(37)31(5,6)39)10-11-23(32)34(24,9)27(41-19(2)36)17-25(33)30(26,3)4/h11,20-22,24-28,37,39H,10,12-17H2,1-9H3/t20-,21-,22+,24+,25-,26+,27+,28-,32-,33+,34-/m0/s1
InChIKeyPSIOAWBSHJERTA-BTUOBPCZSA-N
MW588.78 g/mol
LogP5.13
Rot. Bonds5

About [(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 122178981) has the molecular formula C34H52O8 and a molecular weight of 588.78 g/mol. Its IUPAC name is [(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID122178981
Molecular FormulaC34H52O8
Molecular Weight588.78 g/mol
Exact Mass588.37
IUPAC Name[(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H]4C[C@H]([C@H](O)C(C)(C)O)OC4=O)[C@]3(C)[C@H](OC(C)=O)C[C@H]2C1(C)C
InChIInChI=1S/C34H52O8/c1-18(35)40-26-13-15-33(8)24-12-14-32(7)21(20-16-22(42-29(20)38)28(37)31(5,6)39)10-11-23(32)34(24,9)27(41-19(2)36)17-25(33)30(26,3)4/h11,20-22,24-28,37,39H,10,12-17H2,1-9H3/t20-,21-,22+,24+,25-,26+,27+,28-,32-,33+,34-/m0/s1
InChIKeyPSIOAWBSHJERTA-BTUOBPCZSA-N
XLogP5.13
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 122178981) is [(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H]4C[C@H]([C@H](O)C(C)(C)O)OC4=O)[C@]3(C)[C@H](OC(C)=O)C[C@H]2C1(C)C.
What is the InChIKey of [(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is PSIOAWBSHJERTA-BTUOBPCZSA-N. The full InChI is InChI=1S/C34H52O8/c1-18(35)40-26-13-15-33(8)24-12-14-32(7)21(20-16-22(42-29(20)38)28(37)31(5,6)39)10-11-23(32)34(24,9)27(41-19(2)36)17-25(33)30(26,3)4/h11,20-22,24-28,37,39H,10,12-17H2,1-9H3/t20-,21-,22+,24+,25-,26+,27+,28-,32-,33+,34-/m0/s1.
What are the key properties of [(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 588.78 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 122178981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).