(14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

C47H78O10 — CID 123236763

IUPAC(14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
SMILESCCC(O)CC1OC2(CCC1C)OC1CCC(CC)C=CC=CCC(C)[C@@H](O)[C@](C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(C)C(C)C=CC(=O)OC(C1C)C2C
InChIInChI=1S/C47H78O10/c1-13-36-19-17-15-16-18-29(5)44(52)46(12,54)45(53)34(10)42(51)33(9)41(50)31(7)30(6)27(3)20-23-40(49)55-43-32(8)38(22-21-36)56-47(35(43)11)25-24-28(4)39(57-47)26-37(48)14-2/h15-17,19-20,23,27-39,42-44,48,51-52,54H,13-14,18,21-22,24-26H2,1-12H3/t27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,42?,43?,44-,46+,47?/m1/s1
InChIKeyQXJKCKLLLSLMKM-AHQOUUMTSA-N
MW803.13 g/mol
LogP7.55
Rot. Bonds4

About (14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

(14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione (PubChem CID 123236763) has the molecular formula C47H78O10 and a molecular weight of 803.13 g/mol. Its IUPAC name is (14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione.

Molecular Properties

Compound Name(14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
PubChem CID123236763
Molecular FormulaC47H78O10
Molecular Weight803.13 g/mol
Exact Mass802.56
IUPAC Name(14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
SMILESCCC(O)CC1OC2(CCC1C)OC1CCC(CC)C=CC=CCC(C)[C@@H](O)[C@](C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(C)C(C)C=CC(=O)OC(C1C)C2C
InChIInChI=1S/C47H78O10/c1-13-36-19-17-15-16-18-29(5)44(52)46(12,54)45(53)34(10)42(51)33(9)41(50)31(7)30(6)27(3)20-23-40(49)55-43-32(8)38(22-21-36)56-47(35(43)11)25-24-28(4)39(57-47)26-37(48)14-2/h15-17,19-20,23,27-39,42-44,48,51-52,54H,13-14,18,21-22,24-26H2,1-12H3/t27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,42?,43?,44-,46+,47?/m1/s1
InChIKeyQXJKCKLLLSLMKM-AHQOUUMTSA-N
XLogP7.55
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.13
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?
The IUPAC name of (14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione (CID 123236763) is (14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione.
What is the SMILES notation for (14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?
The canonical SMILES for (14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione is CCC(O)CC1OC2(CCC1C)OC1CCC(CC)C=CC=CCC(C)[C@@H](O)[C@](C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(C)C(C)C=CC(=O)OC(C1C)C2C.
What is the InChIKey of (14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?
The InChIKey is QXJKCKLLLSLMKM-AHQOUUMTSA-N. The full InChI is InChI=1S/C47H78O10/c1-13-36-19-17-15-16-18-29(5)44(52)46(12,54)45(53)34(10)42(51)33(9)41(50)31(7)30(6)27(3)20-23-40(49)55-43-32(8)38(22-21-36)56-47(35(43)11)25-24-28(4)39(57-47)26-37(48)14-2/h15-17,19-20,23,27-39,42-44,48,51-52,54H,13-14,18,21-22,24-26H2,1-12H3/t27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,42?,43?,44-,46+,47?/m1/s1.
What are the key properties of (14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?
(14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione has a molecular weight of 803.13 g/mol, XLogP of 7.55, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione is sourced from PubChem (CID 123236763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).