(1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

C34H56O8 — CID 162906592

IUPAC(1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILESCCC(=O)[C@H](C)[C@H](O)[C@@H](C)C[C@H](C)[C@H]1OC(=O)C[C@]2(O)CC=C(C)[C@H](O2)/C(C)=C\CCC[C@H](O)/C=C\[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C34H56O8/c1-9-28(36)25(7)31(39)23(5)18-24(6)33-26(8)30(38)20(2)14-15-27(35)13-11-10-12-21(3)32-22(4)16-17-34(40,42-32)19-29(37)41-33/h12,14-16,20,23-27,30-33,35,38-40H,9-11,13,17-19H2,1-8H3/b15-14-,21-12-/t20-,23-,24-,25-,26+,27-,30+,31+,32+,33+,34-/m0/s1
InChIKeyOOJRNONYBXTOMZ-XIVQITLDSA-N
MW592.81 g/mol
LogP5.03
Rot. Bonds7

About (1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

(1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (PubChem CID 162906592) has the molecular formula C34H56O8 and a molecular weight of 592.81 g/mol. Its IUPAC name is (1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one.

Molecular Properties

Compound Name(1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
PubChem CID162906592
Molecular FormulaC34H56O8
Molecular Weight592.81 g/mol
Exact Mass592.40
IUPAC Name(1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILESCCC(=O)[C@H](C)[C@H](O)[C@@H](C)C[C@H](C)[C@H]1OC(=O)C[C@]2(O)CC=C(C)[C@H](O2)/C(C)=C\CCC[C@H](O)/C=C\[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C34H56O8/c1-9-28(36)25(7)31(39)23(5)18-24(6)33-26(8)30(38)20(2)14-15-27(35)13-11-10-12-21(3)32-22(4)16-17-34(40,42-32)19-29(37)41-33/h12,14-16,20,23-27,30-33,35,38-40H,9-11,13,17-19H2,1-8H3/b15-14-,21-12-/t20-,23-,24-,25-,26+,27-,30+,31+,32+,33+,34-/m0/s1
InChIKeyOOJRNONYBXTOMZ-XIVQITLDSA-N
XLogP5.03
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The IUPAC name of (1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (CID 162906592) is (1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one.
What is the SMILES notation for (1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The canonical SMILES for (1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one is CCC(=O)[C@H](C)[C@H](O)[C@@H](C)C[C@H](C)[C@H]1OC(=O)C[C@]2(O)CC=C(C)[C@H](O2)/C(C)=C\CCC[C@H](O)/C=C\[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The InChIKey is OOJRNONYBXTOMZ-XIVQITLDSA-N. The full InChI is InChI=1S/C34H56O8/c1-9-28(36)25(7)31(39)23(5)18-24(6)33-26(8)30(38)20(2)14-15-27(35)13-11-10-12-21(3)32-22(4)16-17-34(40,42-32)19-29(37)41-33/h12,14-16,20,23-27,30-33,35,38-40H,9-11,13,17-19H2,1-8H3/b15-14-,21-12-/t20-,23-,24-,25-,26+,27-,30+,31+,32+,33+,34-/m0/s1.
What are the key properties of (1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
(1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one has a molecular weight of 592.81 g/mol, XLogP of 5.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R,8S,9Z,11S,15Z,17R)-1,7,11-trihydroxy-5-[(2S,4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one is sourced from PubChem (CID 162906592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).