(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol

C60H84O14 — CID 10942100

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol
SMILESCCCOc1c2cccc1Cc1cc(CCCC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(CCCC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c1OCCC)C2
InChIInChI=1S/C60H84O14/c1-5-23-69-57-39-17-13-18-40(57)32-44-28-38(16-10-12-22-48-52(64)56(68)54(66)50(36-62)74-48)30-46(60(44)72-26-8-4)34-42-20-14-19-41(58(42)70-24-6-2)33-45-29-37(27-43(31-39)59(45)71-25-7-3)15-9-11-21-47-51(63)55(67)53(65)49(35-61)73-47/h13-14,17-20,27-30,47-56,61-68H,5-12,15-16,21-26,31-36H2,1-4H3/t47-,48-,49+,50+,51-,52-,53-,54-,55+,56+/m0/s1
InChIKeyFNHSFZVUGAHHDM-GIMQEYLXSA-N
MW1029.32 g/mol
LogP6.63
Rot. Bonds24

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol (PubChem CID 10942100) has the molecular formula C60H84O14 and a molecular weight of 1029.32 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol
PubChem CID10942100
Molecular FormulaC60H84O14
Molecular Weight1029.32 g/mol
Exact Mass1028.59
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol
SMILESCCCOc1c2cccc1Cc1cc(CCCC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(CCCC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c1OCCC)C2
InChIInChI=1S/C60H84O14/c1-5-23-69-57-39-17-13-18-40(57)32-44-28-38(16-10-12-22-48-52(64)56(68)54(66)50(36-62)74-48)30-46(60(44)72-26-8-4)34-42-20-14-19-41(58(42)70-24-6-2)33-45-29-37(27-43(31-39)59(45)71-25-7-3)15-9-11-21-47-51(63)55(67)53(65)49(35-61)73-47/h13-14,17-20,27-30,47-56,61-68H,5-12,15-16,21-26,31-36H2,1-4H3/t47-,48-,49+,50+,51-,52-,53-,54-,55+,56+/m0/s1
InChIKeyFNHSFZVUGAHHDM-GIMQEYLXSA-N
XLogP6.63
TPSA217.22 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001029.32
LogP ≤ 56.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol (CID 10942100) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol is CCCOc1c2cccc1Cc1cc(CCCC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(CCCC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c1OCCC)C2.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol?
The InChIKey is FNHSFZVUGAHHDM-GIMQEYLXSA-N. The full InChI is InChI=1S/C60H84O14/c1-5-23-69-57-39-17-13-18-40(57)32-44-28-38(16-10-12-22-48-52(64)56(68)54(66)50(36-62)74-48)30-46(60(44)72-26-8-4)34-42-20-14-19-41(58(42)70-24-6-2)33-45-29-37(27-43(31-39)59(45)71-25-7-3)15-9-11-21-47-51(63)55(67)53(65)49(35-61)73-47/h13-14,17-20,27-30,47-56,61-68H,5-12,15-16,21-26,31-36H2,1-4H3/t47-,48-,49+,50+,51-,52-,53-,54-,55+,56+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol?
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol has a molecular weight of 1029.32 g/mol, XLogP of 6.63, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-[25,26,27,28-tetrapropoxy-17-[4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]butyl]oxane-3,4,5-triol is sourced from PubChem (CID 10942100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).