[(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

C41H50O13 — CID 22852762

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc3c(cc2OCc2ccccc2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C41H50O13/c1-22(42)47-21-35-37(50-24(3)44)38(51-25(4)45)39(52-26(5)46)40(54-35)53-34-19-31-28(18-33(34)48-20-27-10-8-7-9-11-27)12-13-30-29(31)16-17-41(6)32(30)14-15-36(41)49-23(2)43/h7-11,18-19,29-30,32,35-40H,12-17,20-21H2,1-6H3/t29?,30?,32?,35-,36+,37-,38+,39-,40-,41+/m1/s1
InChIKeyXZYZKFXQHKYOEA-XCKNPLIDSA-N
MW750.84 g/mol
LogP5.52
Rot. Bonds11

About [(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

[(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 (PubChem CID 22852762) has the molecular formula C41H50O13 and a molecular weight of 750.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22852762
Molecular FormulaC41H50O13
Molecular Weight750.84 g/mol
Exact Mass750.33
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc3c(cc2OCc2ccccc2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C41H50O13/c1-22(42)47-21-35-37(50-24(3)44)38(51-25(4)45)39(52-26(5)46)40(54-35)53-34-19-31-28(18-33(34)48-20-27-10-8-7-9-11-27)12-13-30-29(31)16-17-41(6)32(30)14-15-36(41)49-23(2)43/h7-11,18-19,29-30,32,35-40H,12-17,20-21H2,1-6H3/t29?,30?,32?,35-,36+,37-,38+,39-,40-,41+/m1/s1
InChIKeyXZYZKFXQHKYOEA-XCKNPLIDSA-N
XLogP5.52
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.84
LogP ≤ 55.52
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,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 with MolForge

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Related Compounds

[(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
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[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)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22852749
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate
CID 10818022
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-hydroxy-2-phenoxyphenyl)methyl]-3-methyl-5-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate
CID 139994829
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 90741032
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(cc2OCc2ccccc2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is XZYZKFXQHKYOEA-XCKNPLIDSA-N. The full InChI is InChI=1S/C41H50O13/c1-22(42)47-21-35-37(50-24(3)44)38(51-25(4)45)39(52-26(5)46)40(54-35)53-34-19-31-28(18-33(34)48-20-27-10-8-7-9-11-27)12-13-30-29(31)16-17-41(6)32(30)14-15-36(41)49-23(2)43/h7-11,18-19,29-30,32,35-40H,12-17,20-21H2,1-6H3/t29?,30?,32?,35-,36+,37-,38+,39-,40-,41+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 750.84 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 22852762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).