[(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

C58H78O11S — CID 11829116

IUPAC[(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCOc1cc(O)c2cc1[C@@H](CC(C)C)c1cc(c(OC)cc1OS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3(C)C)[C@H](CC(C)C)c1cc(c(OC)cc1O)[C@H](CC(C)C)c1cc(c(OC)cc1O)[C@H]2CC(C)C
InChIInChI=1S/C58H78O11S/c1-31(2)17-36-40-22-43(51(65-11)26-48(40)59)37(18-32(3)4)42-24-45(53(67-13)28-50(42)61)39(20-34(7)8)47-25-46(38(19-33(5)6)41-23-44(36)52(66-12)27-49(41)60)54(68-14)29-55(47)69-70(63,64)30-58-16-15-35(21-56(58)62)57(58,9)10/h22-29,31-39,59-61H,15-21,30H2,1-14H3/t35-,36-,37+,38-,39-,58-/m1/s1
InChIKeyCNXUVKLSLNSJRM-WJNLYWHJSA-N
MW983.32 g/mol
LogP12.97
Rot. Bonds16

About [(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

[(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (PubChem CID 11829116) has the molecular formula C58H78O11S and a molecular weight of 983.32 g/mol. Its IUPAC name is [(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

Molecular Properties

Compound Name[(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
PubChem CID11829116
Molecular FormulaC58H78O11S
Molecular Weight983.32 g/mol
Exact Mass982.53
IUPAC Name[(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCOc1cc(O)c2cc1[C@@H](CC(C)C)c1cc(c(OC)cc1OS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3(C)C)[C@H](CC(C)C)c1cc(c(OC)cc1O)[C@H](CC(C)C)c1cc(c(OC)cc1O)[C@H]2CC(C)C
InChIInChI=1S/C58H78O11S/c1-31(2)17-36-40-22-43(51(65-11)26-48(40)59)37(18-32(3)4)42-24-45(53(67-13)28-50(42)61)39(20-34(7)8)47-25-46(38(19-33(5)6)41-23-44(36)52(66-12)27-49(41)60)54(68-14)29-55(47)69-70(63,64)30-58-16-15-35(21-56(58)62)57(58,9)10/h22-29,31-39,59-61H,15-21,30H2,1-14H3/t35-,36-,37+,38-,39-,58-/m1/s1
InChIKeyCNXUVKLSLNSJRM-WJNLYWHJSA-N
XLogP12.97
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.32
LogP ≤ 512.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The IUPAC name of [(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (CID 11829116) is [(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.
What is the SMILES notation for [(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The canonical SMILES for [(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is COc1cc(O)c2cc1[C@@H](CC(C)C)c1cc(c(OC)cc1OS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3(C)C)[C@H](CC(C)C)c1cc(c(OC)cc1O)[C@H](CC(C)C)c1cc(c(OC)cc1O)[C@H]2CC(C)C.
What is the InChIKey of [(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The InChIKey is CNXUVKLSLNSJRM-WJNLYWHJSA-N. The full InChI is InChI=1S/C58H78O11S/c1-31(2)17-36-40-22-43(51(65-11)26-48(40)59)37(18-32(3)4)42-24-45(53(67-13)28-50(42)61)39(20-34(7)8)47-25-46(38(19-33(5)6)41-23-44(36)52(66-12)27-49(41)60)54(68-14)29-55(47)69-70(63,64)30-58-16-15-35(21-56(58)62)57(58,9)10/h22-29,31-39,59-61H,15-21,30H2,1-14H3/t35-,36-,37+,38-,39-,58-/m1/s1.
What are the key properties of [(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
[(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate has a molecular weight of 983.32 g/mol, XLogP of 12.97, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8R,14R,20S)-10,16,22-trihydroxy-6,12,18,24-tetramethoxy-2,8,14,20-tetrakis(2-methylpropyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15(26),16,18,21(25),22-dodecaenyl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is sourced from PubChem (CID 11829116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).