(1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione

C48H76O12 — CID 163019002

IUPAC(1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione
SMILESCC[C@@H](O)[C@H](C)[C@@H](O)C[C@H](O)[C@H](O)/C=C(\C)C[C@@H](C)[C@H]1C[C@@H](O)[C@H](C)/C=C\C=C/C[C@H](C)C(=O)C[C@@H]2CC[C@H](C)[C@](O)(C/C=C(C)\C=C(\C)[C@@H](O)C(=O)/C=C(/C)C(=O)O1)O2
InChIInChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12-,16-14-,28-19-,29-23+,33-21-,34-24-/t30-,31+,32+,35-,36-,37-,38+,40+,41-,42+,43-,45+,46+,48-/m0/s1
InChIKeyGQHNSYURZJAIPC-OMKAKKTQSA-N
MW845.12 g/mol
LogP5.91
Rot. Bonds10

About (1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione

(1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione (PubChem CID 163019002) has the molecular formula C48H76O12 and a molecular weight of 845.12 g/mol. Its IUPAC name is (1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione.

Molecular Properties

Compound Name(1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione
PubChem CID163019002
Molecular FormulaC48H76O12
Molecular Weight845.12 g/mol
Exact Mass844.53
IUPAC Name(1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione
SMILESCC[C@@H](O)[C@H](C)[C@@H](O)C[C@H](O)[C@H](O)/C=C(\C)C[C@@H](C)[C@H]1C[C@@H](O)[C@H](C)/C=C\C=C/C[C@H](C)C(=O)C[C@@H]2CC[C@H](C)[C@](O)(C/C=C(C)\C=C(\C)[C@@H](O)C(=O)/C=C(/C)C(=O)O1)O2
InChIInChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12-,16-14-,28-19-,29-23+,33-21-,34-24-/t30-,31+,32+,35-,36-,37-,38+,40+,41-,42+,43-,45+,46+,48-/m0/s1
InChIKeyGQHNSYURZJAIPC-OMKAKKTQSA-N
XLogP5.91
TPSA211.28 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500845.12
LogP ≤ 55.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione with MolForge

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Related Compounds

(1S,3Z,5E,7S,9E,13R,15R,16S,17E,19E,22R,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2S,6S,7S,9R,10S,11S)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione
CID 163189501
(1S,5R,7E,12R)-12-ethyl-1,3-dihydroxy-8,10-dimethyl-5-[(E,2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]tridec-7-en-11-one
CID 144670361
(1S,9S,12S,15R,16E,18S,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18,30-trihydroxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone
CID 89024831
(5R,7S,9R,11E,14S)-5,7,9,11-tetramethyl-14-[(2S,3S,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione
CID 163053034
(1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione
CID 177480858
7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
CID 163115458
(1S,9S,12S,14E,16S,19R,21S,22E,24E,26E,28S,30S,33R)-1,16-dihydroxy-12-[(2R)-1-(4-hydroxycyclohexyl)propan-2-yl]-28-methoxy-15,19,21,27,33-pentamethyl-18-methylidene-11,34-dioxa-4-azatricyclo[28.3.1.04,9]tetratriaconta-14,22,24,26-tetraene-3,10-dione
CID 121425925
(4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one
CID 76764538
(12S,15R,16E,18R,19S,23S,24E,27E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione
CID 58582334
(1R,12S,15R,16E,18R,19S,21R,23S,24E,29E,35R)-1,14,18,20-tetrahydroxy-12-[(2R)-1-[(3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,26,29,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,27,29-tetraene-2,3,10-trione
CID 91055317
(1S,2R,4Z,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
CID 102323169
(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CID 11411327

Frequently Asked Questions

What is the IUPAC name of (1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione?
The IUPAC name of (1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione (CID 163019002) is (1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione.
What is the SMILES notation for (1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione?
The canonical SMILES for (1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione is CC[C@@H](O)[C@H](C)[C@@H](O)C[C@H](O)[C@H](O)/C=C(\C)C[C@@H](C)[C@H]1C[C@@H](O)[C@H](C)/C=C\C=C/C[C@H](C)C(=O)C[C@@H]2CC[C@H](C)[C@](O)(C/C=C(C)\C=C(\C)[C@@H](O)C(=O)/C=C(/C)C(=O)O1)O2.
What is the InChIKey of (1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione?
The InChIKey is GQHNSYURZJAIPC-OMKAKKTQSA-N. The full InChI is InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12-,16-14-,28-19-,29-23+,33-21-,34-24-/t30-,31+,32+,35-,36-,37-,38+,40+,41-,42+,43-,45+,46+,48-/m0/s1.
What are the key properties of (1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione?
(1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione has a molecular weight of 845.12 g/mol, XLogP of 5.91, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,5Z,7R,9Z,13R,15R,16R,17Z,19Z,22S,25S,28S)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E,2R,6R,7S,9S,10S,11R)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione is sourced from PubChem (CID 163019002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).