(17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one

C35H38O7 — CID 162941298

IUPAC(17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
SMILESCC(C)=CCCC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc13)-c1c(O)cc(O)c3c1[C@H](C4)C(C)(C)O3)C=CC(C)(C)O2
InChIInChI=1S/C35H38O7/c1-17(2)9-8-10-18(3)11-12-20-30-19(13-14-34(4,5)41-30)28(38)27-29(39)21-15-22-25-26(32(21)40-31(20)27)23(36)16-24(37)33(25)42-35(22,6)7/h9,11,13-14,16,22,36-38H,8,10,12,15H2,1-7H3/t22-/m0/s1
InChIKeyQBDLPAZRIQKEQK-QFIPXVFZSA-N
MW570.68 g/mol
LogP7.81
Rot. Bonds5

About (17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one

(17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one (PubChem CID 162941298) has the molecular formula C35H38O7 and a molecular weight of 570.68 g/mol. Its IUPAC name is (17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one.

Molecular Properties

Compound Name(17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
PubChem CID162941298
Molecular FormulaC35H38O7
Molecular Weight570.68 g/mol
Exact Mass570.26
IUPAC Name(17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
SMILESCC(C)=CCCC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc13)-c1c(O)cc(O)c3c1[C@H](C4)C(C)(C)O3)C=CC(C)(C)O2
InChIInChI=1S/C35H38O7/c1-17(2)9-8-10-18(3)11-12-20-30-19(13-14-34(4,5)41-30)28(38)27-29(39)21-15-22-25-26(32(21)40-31(20)27)23(36)16-24(37)33(25)42-35(22,6)7/h9,11,13-14,16,22,36-38H,8,10,12,15H2,1-7H3/t22-/m0/s1
InChIKeyQBDLPAZRIQKEQK-QFIPXVFZSA-N
XLogP7.81
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one with MolForge

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Related Compounds

12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-enyl)-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4,6,10,12,20,22-octaen-14-one
CID 14680593
22-(3,7-dimethylocta-2,6-dienyl)-5,7,8,15-tetrahydroxy-19,19-dimethyl-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
CID 162865844
(10R)-22-(3,7-dimethylocta-2,6-dienyl)-5,7,8,15-tetrahydroxy-19,19-dimethyl-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
CID 162865847
[12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate
CID 139077255
8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
CID 72792360
10,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
CID 162891523
5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one
CID 163054904
(13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one
CID 163016984
(13S)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one
CID 163016983
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate
CID 163028825
5-hydroxy-7-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 163094428

Frequently Asked Questions

What is the IUPAC name of (17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one?
The IUPAC name of (17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one (CID 162941298) is (17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one.
What is the SMILES notation for (17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one?
The canonical SMILES for (17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one is CC(C)=CCCC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc13)-c1c(O)cc(O)c3c1[C@H](C4)C(C)(C)O3)C=CC(C)(C)O2.
What is the InChIKey of (17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one?
The InChIKey is QBDLPAZRIQKEQK-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H38O7/c1-17(2)9-8-10-18(3)11-12-20-30-19(13-14-34(4,5)41-30)28(38)27-29(39)21-15-22-25-26(32(21)40-31(20)27)23(36)16-24(37)33(25)42-35(22,6)7/h9,11,13-14,16,22,36-38H,8,10,12,15H2,1-7H3/t22-/m0/s1.
What are the key properties of (17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one?
(17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one has a molecular weight of 570.68 g/mol, XLogP of 7.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one is sourced from PubChem (CID 162941298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).