(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

C48H78O11 — CID 163189501

IUPAC(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
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/C=C(\C)C(=O)O1)O2
InChIInChI=1S/C48H78O11/c1-11-39(49)37(10)43(53)27-45(55)44(54)25-30(3)24-35(8)46-28-42(52)32(5)16-14-12-13-15-31(4)41(51)26-38-19-18-36(9)48(57,59-38)22-21-29(2)23-34(7)40(50)20-17-33(6)47(56)58-46/h12-14,16-17,21,23,25,31-32,35-40,42-46,49-50,52-55,57H,11,15,18-20,22,24,26-28H2,1-10H3/b13-12+,16-14+,29-21-,30-25+,33-17+,34-23+/t31-,32+,35+,36+,37+,38+,39+,40+,42-,43-,44+,45+,46-,48+/m1/s1
InChIKeyKRDDIOSQXDNLBO-XMNDTJPRSA-N
MW831.14 g/mol
LogP6.73
Rot. Bonds10

About (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

(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 (PubChem CID 163189501) has the molecular formula C48H78O11 and a molecular weight of 831.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163189501
Molecular FormulaC48H78O11
Molecular Weight831.14 g/mol
Exact Mass830.55
IUPAC Name(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
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/C=C(\C)C(=O)O1)O2
InChIInChI=1S/C48H78O11/c1-11-39(49)37(10)43(53)27-45(55)44(54)25-30(3)24-35(8)46-28-42(52)32(5)16-14-12-13-15-31(4)41(51)26-38-19-18-36(9)48(57,59-38)22-21-29(2)23-34(7)40(50)20-17-33(6)47(56)58-46/h12-14,16-17,21,23,25,31-32,35-40,42-46,49-50,52-55,57H,11,15,18-20,22,24,26-28H2,1-10H3/b13-12+,16-14+,29-21-,30-25+,33-17+,34-23+/t31-,32+,35+,36+,37+,38+,39+,40+,42-,43-,44+,45+,46-,48+/m1/s1
InChIKeyKRDDIOSQXDNLBO-XMNDTJPRSA-N
XLogP6.73
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500831.14
LogP ≤ 56.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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/C=C(\C)C(=O)O1)O2.
What is the InChIKey of (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?
The InChIKey is KRDDIOSQXDNLBO-XMNDTJPRSA-N. The full InChI is InChI=1S/C48H78O11/c1-11-39(49)37(10)43(53)27-45(55)44(54)25-30(3)24-35(8)46-28-42(52)32(5)16-14-12-13-15-31(4)41(51)26-38-19-18-36(9)48(57,59-38)22-21-29(2)23-34(7)40(50)20-17-33(6)47(56)58-46/h12-14,16-17,21,23,25,31-32,35-40,42-46,49-50,52-55,57H,11,15,18-20,22,24,26-28H2,1-10H3/b13-12+,16-14+,29-21-,30-25+,33-17+,34-23+/t31-,32+,35+,36+,37+,38+,39+,40+,42-,43-,44+,45+,46-,48+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 831.14 g/mol, XLogP of 6.73, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163189501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).