[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C25H36O7 — CID 69250817

IUPAC[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC(OC(C)=O)[C@@H]3[C@H]2CC[C@]2(C)C(OC(C)=O)CC[C@@H]32)C1O
InChIInChI=1S/C25H36O7/c1-13(26)30-19-9-11-24(4)17-8-10-25(5)16(6-7-21(25)32-15(3)28)22(17)20(31-14(2)27)12-18(24)23(19)29/h12,16-17,19-23,29H,6-11H2,1-5H3/t16-,17+,19?,20?,21?,22-,23?,24+,25-/m0/s1
InChIKeyGIEXZEWPSFJGSV-BIKMIQPUSA-N
MW448.56 g/mol
LogP3.33
Rot. Bonds3

About [(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 69250817) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID69250817
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC(OC(C)=O)[C@@H]3[C@H]2CC[C@]2(C)C(OC(C)=O)CC[C@@H]32)C1O
InChIInChI=1S/C25H36O7/c1-13(26)30-19-9-11-24(4)17-8-10-25(5)16(6-7-21(25)32-15(3)28)22(17)20(31-14(2)27)12-18(24)23(19)29/h12,16-17,19-23,29H,6-11H2,1-5H3/t16-,17+,19?,20?,21?,22-,23?,24+,25-/m0/s1
InChIKeyGIEXZEWPSFJGSV-BIKMIQPUSA-N
XLogP3.33
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 18594155
[(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 56984969
[(3S,3aS,5aS,5bR,8S,10aR,10bS)-3-acetyloxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl] acetate
CID 10948400
[(3S,5S,7S,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-bromo-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154292389
[(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate
CID 59748867
[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 69043656
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate
CID 90715599
[(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 126969034
[(2R,3S,8R,9S,10R,13S,14S,17S)-2-acetyloxy-3-(1,3-dithiolan-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 99566687
[(3R,8R,9R,10R,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891929
(3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 541199
[(7R,8R,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12832212

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 69250817) is [(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(=CC(OC(C)=O)[C@@H]3[C@H]2CC[C@]2(C)C(OC(C)=O)CC[C@@H]32)C1O.
What is the InChIKey of [(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is GIEXZEWPSFJGSV-BIKMIQPUSA-N. The full InChI is InChI=1S/C25H36O7/c1-13(26)30-19-9-11-24(4)17-8-10-25(5)16(6-7-21(25)32-15(3)28)22(17)20(31-14(2)27)12-18(24)23(19)29/h12,16-17,19-23,29H,6-11H2,1-5H3/t16-,17+,19?,20?,21?,22-,23?,24+,25-/m0/s1.
What are the key properties of [(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 448.56 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 69250817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).