[(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C36H46O13 — CID 22852739

IUPAC[(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Oc2cc3c(cc2C(C)=O)C2CC[C@@]4(C)C(CC[C@H]4OC(C)=O)C2CC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H46O13/c1-17(37)26-15-27-23(8-9-25-24(27)12-13-36(7)28(25)10-11-31(36)44-19(3)39)14-29(26)48-35-34(47-22(6)42)33(46-21(5)41)32(45-20(4)40)30(49-35)16-43-18(2)38/h14-15,24-25,28,30-35H,8-13,16H2,1-7H3/t24?,25?,28?,30-,31-,32-,33+,34-,35+,36+/m1/s1
InChIKeyQVYNLWWNNPWKDJ-QIQOFMTLSA-N
MW686.75 g/mol
LogP4.14
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 22852739) has the molecular formula C36H46O13 and a molecular weight of 686.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID22852739
Molecular FormulaC36H46O13
Molecular Weight686.75 g/mol
Exact Mass686.29
IUPAC Name[(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Oc2cc3c(cc2C(C)=O)C2CC[C@@]4(C)C(CC[C@H]4OC(C)=O)C2CC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H46O13/c1-17(37)26-15-27-23(8-9-25-24(27)12-13-36(7)28(25)10-11-31(36)44-19(3)39)14-29(26)48-35-34(47-22(6)42)33(46-21(5)41)32(45-20(4)40)30(49-35)16-43-18(2)38/h14-15,24-25,28,30-35H,8-13,16H2,1-7H3/t24?,25?,28?,30-,31-,32-,33+,34-,35+,36+/m1/s1
InChIKeyQVYNLWWNNPWKDJ-QIQOFMTLSA-N
XLogP4.14
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.75
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(13S,17S)-17-acetyloxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]oxan-2-yl]methyl acetate
CID 22852762
[(8R,9S,13S,14S,17S)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11485078
[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 133145218
[(8R,9R,13S,14S,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773034
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70654736
[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22852749
[(8R,13S,17S)-2-acetyl-3-[[azidooxy(methyl)phosphoryl]oxymethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88878182
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]oxane-2-carboxylate
CID 14016218
1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 10030264
[(13S,17S)-2-methoxy-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] carbamate
CID 71167183
[3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-3-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 88872011
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-2-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15291542

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 22852739) is [(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Oc2cc3c(cc2C(C)=O)C2CC[C@@]4(C)C(CC[C@H]4OC(C)=O)C2CC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is QVYNLWWNNPWKDJ-QIQOFMTLSA-N. The full InChI is InChI=1S/C36H46O13/c1-17(37)26-15-27-23(8-9-25-24(27)12-13-36(7)28(25)10-11-31(36)44-19(3)39)14-29(26)48-35-34(47-22(6)42)33(46-21(5)41)32(45-20(4)40)30(49-35)16-43-18(2)38/h14-15,24-25,28,30-35H,8-13,16H2,1-7H3/t24?,25?,28?,30-,31-,32-,33+,34-,35+,36+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 686.75 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[[(13S,17R)-2-acetyl-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 22852739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).