[(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C54H54O11 — CID 53355952

IUPAC[(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESC=CC[C@H]1[C@@H]2CCc3cc(OC)ccc3[C@H]2CC[C@]1(C)CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C54H54O11/c1-4-17-44-43-28-26-39-32-40(59-3)27-29-41(39)42(43)30-31-54(44,2)34-61-53-48(65-52(58)38-24-15-8-16-25-38)47(64-51(57)37-22-13-7-14-23-37)46(63-50(56)36-20-11-6-12-21-36)45(62-53)33-60-49(55)35-18-9-5-10-19-35/h4-16,18-25,27,29,32,42-48,53H,1,17,26,28,30-31,33-34H2,2-3H3/t42-,43-,44+,45-,46-,47+,48+,53+,54-/m1/s1
InChIKeyLALUELGJSIUIJV-UIBDJGANSA-N
MW879.02 g/mol
LogP9.61
Rot. Bonds15

About [(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 53355952) has the molecular formula C54H54O11 and a molecular weight of 879.02 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
PubChem CID53355952
Molecular FormulaC54H54O11
Molecular Weight879.02 g/mol
Exact Mass878.37
IUPAC Name[(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESC=CC[C@H]1[C@@H]2CCc3cc(OC)ccc3[C@H]2CC[C@]1(C)CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C54H54O11/c1-4-17-44-43-28-26-39-32-40(59-3)27-29-41(39)42(43)30-31-54(44,2)34-61-53-48(65-52(58)38-24-15-8-16-25-38)47(64-51(57)37-22-13-7-14-23-37)46(63-50(56)36-20-11-6-12-21-36)45(62-53)33-60-49(55)35-18-9-5-10-19-35/h4-16,18-25,27,29,32,42-48,53H,1,17,26,28,30-31,33-34H2,2-3H3/t42-,43-,44+,45-,46-,47+,48+,53+,54-/m1/s1
InChIKeyLALUELGJSIUIJV-UIBDJGANSA-N
XLogP9.61
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.02
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[3,5-dibenzoyloxy-6-[[(8R,9S,13S,14S,17S)-13-methyl-3-(trifluoromethylsulfonyloxy)-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 88872007
[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
1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone
CID 101249766
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-(4-methoxyphenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 101239848
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-ethenoxyoxan-2-yl]methyl benzoate
CID 11843318
(2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53356277
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate
CID 11049571
methyl 3-[4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 46837524
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 53355952) is [(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is C=CC[C@H]1[C@@H]2CCc3cc(OC)ccc3[C@H]2CC[C@]1(C)CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The InChIKey is LALUELGJSIUIJV-UIBDJGANSA-N. The full InChI is InChI=1S/C54H54O11/c1-4-17-44-43-28-26-39-32-40(59-3)27-29-41(39)42(43)30-31-54(44,2)34-61-53-48(65-52(58)38-24-15-8-16-25-38)47(64-51(57)37-22-13-7-14-23-37)46(63-50(56)36-20-11-6-12-21-36)45(62-53)33-60-49(55)35-18-9-5-10-19-35/h4-16,18-25,27,29,32,42-48,53H,1,17,26,28,30-31,33-34H2,2-3H3/t42-,43-,44+,45-,46-,47+,48+,53+,54-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 879.02 g/mol, XLogP of 9.61, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 53355952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).