(2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one

C58H62O11 — CID 11491516

IUPAC(2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one
SMILESCOc1c2c(c(OC)c3c(OCc4ccccc4)c([C@H]4C[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](C)O4)ccc13)C[C@H]1OC(C)(C)O[C@]13C[C@@](C)(OCc1ccccc1)CC(=O)[C@]23O
InChIInChI=1S/C58H62O11/c1-37-51(64-33-39-21-13-8-14-22-39)46(63-32-38-19-11-7-12-20-38)30-45(67-37)42-27-28-43-49(53(42)65-34-40-23-15-9-16-24-40)52(61-5)44-29-48-57(69-55(2,3)68-48)36-56(4,66-35-41-25-17-10-18-26-41)31-47(59)58(57,60)50(44)54(43)62-6/h7-28,37,45-46,48,51,60H,29-36H2,1-6H3/t37-,45-,46-,48-,51-,56+,57-,58+/m1/s1
InChIKeyCANOPDFVSIKKPX-XLOWVHEUSA-N
MW935.12 g/mol
LogP10.43
Rot. Bonds15

About (2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one

(2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one (PubChem CID 11491516) has the molecular formula C58H62O11 and a molecular weight of 935.12 g/mol. Its IUPAC name is (2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one.

Molecular Properties

Compound Name(2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one
PubChem CID11491516
Molecular FormulaC58H62O11
Molecular Weight935.12 g/mol
Exact Mass934.43
IUPAC Name(2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one
SMILESCOc1c2c(c(OC)c3c(OCc4ccccc4)c([C@H]4C[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](C)O4)ccc13)C[C@H]1OC(C)(C)O[C@]13C[C@@](C)(OCc1ccccc1)CC(=O)[C@]23O
InChIInChI=1S/C58H62O11/c1-37-51(64-33-39-21-13-8-14-22-39)46(63-32-38-19-11-7-12-20-38)30-45(67-37)42-27-28-43-49(53(42)65-34-40-23-15-9-16-24-40)52(61-5)44-29-48-57(69-55(2,3)68-48)36-56(4,66-35-41-25-17-10-18-26-41)31-47(59)58(57,60)50(44)54(43)62-6/h7-28,37,45-46,48,51,60H,29-36H2,1-6H3/t37-,45-,46-,48-,51-,56+,57-,58+/m1/s1
InChIKeyCANOPDFVSIKKPX-XLOWVHEUSA-N
XLogP10.43
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.12
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-4-[(3aR,11aR)-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-11-oxo-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11a-yl]-3-methyl-3-phenylmethoxybutanal
CID 11457294
(3aR,11aR)-11a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-5,10-dimethoxy-2,2-dimethyl-7-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-6-phenylmethoxy-3a,4-dihydronaphtho[2,3-f][1,3]benzodioxol-11-one
CID 101077482
3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one
CID 11763433
(5S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-ol
CID 126612131
[(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 164669923
(2R,3S,4R,6S)-2-methyl-3,6-bis(phenylmethoxy)oxan-4-ol
CID 14466621
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid
CID 23726629
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
(1R,4S,6S)-1,3,3-trimethyl-6-phenylmethoxy-2-oxabicyclo[2.2.1]heptane-4-carboxamide
CID 70456584

Frequently Asked Questions

What is the IUPAC name of (2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one?
The IUPAC name of (2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one (CID 11491516) is (2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one.
What is the SMILES notation for (2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one?
The canonical SMILES for (2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one is COc1c2c(c(OC)c3c(OCc4ccccc4)c([C@H]4C[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@@H](C)O4)ccc13)C[C@H]1OC(C)(C)O[C@]13C[C@@](C)(OCc1ccccc1)CC(=O)[C@]23O.
What is the InChIKey of (2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one?
The InChIKey is CANOPDFVSIKKPX-XLOWVHEUSA-N. The full InChI is InChI=1S/C58H62O11/c1-37-51(64-33-39-21-13-8-14-22-39)46(63-32-38-19-11-7-12-20-38)30-45(67-37)42-27-28-43-49(53(42)65-34-40-23-15-9-16-24-40)52(61-5)44-29-48-57(69-55(2,3)68-48)36-56(4,66-35-41-25-17-10-18-26-41)31-47(59)58(57,60)50(44)54(43)62-6/h7-28,37,45-46,48,51,60H,29-36H2,1-6H3/t37-,45-,46-,48-,51-,56+,57-,58+/m1/s1.
What are the key properties of (2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one?
(2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one has a molecular weight of 935.12 g/mol, XLogP of 10.43, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,7R,11R)-2-hydroxy-14,21-dimethoxy-5,9,9-trimethyl-17-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-5,16-bis(phenylmethoxy)-8,10-dioxapentacyclo[11.8.0.02,7.07,11.015,20]henicosa-1(21),13,15(20),16,18-pentaen-3-one is sourced from PubChem (CID 11491516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).