[(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate

C33H46O6 — CID 10370013

IUPAC[(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)OC1=CC2=CC=C3[C@H]([C@H](OC(C)=O)C[C@]4(C)[C@@H]([C@H](C)CCCC(C)(C)OC(C)=O)CC[C@@H]34)[C@@]2(C)C=C1
InChIInChI=1S/C33H46O6/c1-20(10-9-16-31(5,6)39-23(4)36)27-13-14-28-26-12-11-24-18-25(37-21(2)34)15-17-32(24,7)30(26)29(38-22(3)35)19-33(27,28)8/h11-12,15,17-18,20,27-30H,9-10,13-14,16,19H2,1-8H3/t20-,27-,28+,29-,30-,32+,33-/m1/s1
InChIKeyOVPUBPZIZPFDOM-YCIHJTDFSA-N
MW538.73 g/mol
LogP7.01
Rot. Bonds8

About [(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate

[(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 10370013) has the molecular formula C33H46O6 and a molecular weight of 538.73 g/mol. Its IUPAC name is [(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate
PubChem CID10370013
Molecular FormulaC33H46O6
Molecular Weight538.73 g/mol
Exact Mass538.33
IUPAC Name[(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)OC1=CC2=CC=C3[C@H]([C@H](OC(C)=O)C[C@]4(C)[C@@H]([C@H](C)CCCC(C)(C)OC(C)=O)CC[C@@H]34)[C@@]2(C)C=C1
InChIInChI=1S/C33H46O6/c1-20(10-9-16-31(5,6)39-23(4)36)27-13-14-28-26-12-11-24-18-25(37-21(2)34)15-17-32(24,7)30(26)29(38-22(3)35)19-33(27,28)8/h11-12,15,17-18,20,27-30H,9-10,13-14,16,19H2,1-8H3/t20-,27-,28+,29-,30-,32+,33-/m1/s1
InChIKeyOVPUBPZIZPFDOM-YCIHJTDFSA-N
XLogP7.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate with MolForge

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Related Compounds

[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 10415696
[(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10023669
[(3S,9S,10R,11R,13R,14R,17R)-11-acetyloxy-17-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10394253
[(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 169089642
[(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15485581
(2R,6R)-6-[(1R,7aS)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 70184446
[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 88785323
methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57021321
[(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125036608
[(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10369302
[(3R,9S,10R,13R,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125036607
[(1S,3R,7S,8S,9S,10R,13R,14S,17R)-1-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134990945

Frequently Asked Questions

What is the IUPAC name of [(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate (CID 10370013) is [(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate is CC(=O)OC1=CC2=CC=C3[C@H]([C@H](OC(C)=O)C[C@]4(C)[C@@H]([C@H](C)CCCC(C)(C)OC(C)=O)CC[C@@H]34)[C@@]2(C)C=C1.
What is the InChIKey of [(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is OVPUBPZIZPFDOM-YCIHJTDFSA-N. The full InChI is InChI=1S/C33H46O6/c1-20(10-9-16-31(5,6)39-23(4)36)27-13-14-28-26-12-11-24-18-25(37-21(2)34)15-17-32(24,7)30(26)29(38-22(3)35)19-33(27,28)8/h11-12,15,17-18,20,27-30H,9-10,13-14,16,19H2,1-8H3/t20-,27-,28+,29-,30-,32+,33-/m1/s1.
What are the key properties of [(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate?
[(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 538.73 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10R,11R,13R,14R,17R)-3-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 10370013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).