[10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C70H102O11S — CID 73241863

IUPAC[10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCCCCCC1c2cc(c(OC(C)C)cc2O)C(CCCCC)c2cc(c(OC(C)C)cc2O)C(CCCCC)c2cc(c(OC(C)C)cc2OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)C(CCCCC)c2cc1c(OC(C)C)cc2O
InChIInChI=1S/C70H102O11S/c1-15-19-23-27-48-52-34-55(63(38-60(52)71)77-43(5)6)49(28-24-20-16-2)54-36-57(65(40-62(54)73)79-45(9)10)51(30-26-22-18-4)59-37-58(50(29-25-21-17-3)53-35-56(48)64(39-61(53)72)78-44(7)8)66(80-46(11)12)41-67(59)81-82(75,76)42-70-32-31-47(33-68(70)74)69(70,13)14/h34-41,43-51,71-73H,15-33,42H2,1-14H3
InChIKeyRXPICTMBCNZTIA-UHFFFAOYSA-N
MW1151.64 g/mol
LogP18.22
Rot. Bonds28

About [10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 73241863) has the molecular formula C70H102O11S and a molecular weight of 1151.64 g/mol. Its IUPAC name is [10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID73241863
Molecular FormulaC70H102O11S
Molecular Weight1151.64 g/mol
Exact Mass1150.71
IUPAC Name[10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCCCCCC1c2cc(c(OC(C)C)cc2O)C(CCCCC)c2cc(c(OC(C)C)cc2O)C(CCCCC)c2cc(c(OC(C)C)cc2OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)C(CCCCC)c2cc1c(OC(C)C)cc2O
InChIInChI=1S/C70H102O11S/c1-15-19-23-27-48-52-34-55(63(38-60(52)71)77-43(5)6)49(28-24-20-16-2)54-36-57(65(40-62(54)73)79-45(9)10)51(30-26-22-18-4)59-37-58(50(29-25-21-17-3)53-35-56(48)64(39-61(53)72)78-44(7)8)66(80-46(11)12)41-67(59)81-82(75,76)42-70-32-31-47(33-68(70)74)69(70,13)14/h34-41,43-51,71-73H,15-33,42H2,1-14H3
InChIKeyRXPICTMBCNZTIA-UHFFFAOYSA-N
XLogP18.22
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.64
LogP ≤ 518.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (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 [10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 73241863) is [10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CCCCCC1c2cc(c(OC(C)C)cc2O)C(CCCCC)c2cc(c(OC(C)C)cc2O)C(CCCCC)c2cc(c(OC(C)C)cc2OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)C(CCCCC)c2cc1c(OC(C)C)cc2O.
What is the InChIKey of [10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is RXPICTMBCNZTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H102O11S/c1-15-19-23-27-48-52-34-55(63(38-60(52)71)77-43(5)6)49(28-24-20-16-2)54-36-57(65(40-62(54)73)79-45(9)10)51(30-26-22-18-4)59-37-58(50(29-25-21-17-3)53-35-56(48)64(39-61(53)72)78-44(7)8)66(80-46(11)12)41-67(59)81-82(75,76)42-70-32-31-47(33-68(70)74)69(70,13)14/h34-41,43-51,71-73H,15-33,42H2,1-14H3.
What are the key properties of [10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 1151.64 g/mol, XLogP of 18.22, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [10,16,22-trihydroxy-2,8,14,20-tetrapentyl-6,12,18,24-tetra(propan-2-yloxy)-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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 73241863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).