(8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one

C37H44O9 — CID 134467005

IUPAC(8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one
SMILESC=C(C)C1=C(C)C23OC(O)C2(C1O)C1(C)CC(=O)OC32C(OCOCc3ccccc3)C(C)CC[C@]12OCOCc1ccccc1
InChIInChI=1S/C37H44O9/c1-23(2)29-25(4)36-35(30(29)39,32(40)46-36)33(5)18-28(38)45-37(36)31(43-21-41-19-26-12-8-6-9-13-26)24(3)16-17-34(33,37)44-22-42-20-27-14-10-7-11-15-27/h6-15,24,30-32,39-40H,1,16-22H2,2-5H3/t24?,30?,31?,32?,33?,34-,35?,36?,37?/m0/s1
InChIKeyRHYCZWKSYCGXKD-APRWINQISA-N
MW632.75 g/mol
LogP4.95
Rot. Bonds11

About (8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one

(8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one (PubChem CID 134467005) has the molecular formula C37H44O9 and a molecular weight of 632.75 g/mol. Its IUPAC name is (8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one.

Molecular Properties

Compound Name(8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one
PubChem CID134467005
Molecular FormulaC37H44O9
Molecular Weight632.75 g/mol
Exact Mass632.30
IUPAC Name(8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one
SMILESC=C(C)C1=C(C)C23OC(O)C2(C1O)C1(C)CC(=O)OC32C(OCOCc3ccccc3)C(C)CC[C@]12OCOCc1ccccc1
InChIInChI=1S/C37H44O9/c1-23(2)29-25(4)36-35(30(29)39,32(40)46-36)33(5)18-28(38)45-37(36)31(43-21-41-19-26-12-8-6-9-13-26)24(3)16-17-34(33,37)44-22-42-20-27-14-10-7-11-15-27/h6-15,24,30-32,39-40H,1,16-22H2,2-5H3/t24?,30?,31?,32?,33?,34-,35?,36?,37?/m0/s1
InChIKeyRHYCZWKSYCGXKD-APRWINQISA-N
XLogP4.95
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.75
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one with MolForge

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Related Compounds

(4aS)-4-ethenyl-4,7-dimethyl-4a,8-bis(phenylmethoxymethoxy)-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one
CID 129273249
3,7-dimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol
CID 139436981
(6S)-3,7,9-trimethyl-2,6-bis(phenylmethoxymethoxy)-12-oxatricyclo[5.4.3.01,6]tetradec-8-en-10-yn-13-ol
CID 134467011
4-(cycloprop-2-en-1-ylmethyl)-2,8a,8b-trihydroxy-1,4,7-trimethyl-4a,8-bis(phenylmethoxymethoxy)-5,6,7,8-tetrahydro-3aH-cyclopenta[a]inden-3-one
CID 134466949
8,12-bis(butoxymethoxy)-2,4-dihydroxy-6-(hydroxymethyl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-5,14-dione
CID 129276417
[(1R)-4-methyl-3-(phenylmethoxymethoxy)-1-prop-1-en-2-ylcyclohexyl]oxymethoxymethylbenzene
CID 129275756
cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
2-(4-ethoxy-2-hydroxybut-3-yn-2-yl)-5-methyl-2,6-bis(phenylmethoxymethoxy)-1-prop-1-ynylcyclohexan-1-ol
CID 129273287
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(1R,4R,5R,7R,8R)-4-hydroxy-1,5,7-trimethyl-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-one
CID 44519708
(1S,2R,3R,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)cyclohexan-1-ol
CID 10025814

Frequently Asked Questions

What is the IUPAC name of (8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one?
The IUPAC name of (8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one (CID 134467005) is (8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one.
What is the SMILES notation for (8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one?
The canonical SMILES for (8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one is C=C(C)C1=C(C)C23OC(O)C2(C1O)C1(C)CC(=O)OC32C(OCOCc3ccccc3)C(C)CC[C@]12OCOCc1ccccc1.
What is the InChIKey of (8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one?
The InChIKey is RHYCZWKSYCGXKD-APRWINQISA-N. The full InChI is InChI=1S/C37H44O9/c1-23(2)29-25(4)36-35(30(29)39,32(40)46-36)33(5)18-28(38)45-37(36)31(43-21-41-19-26-12-8-6-9-13-26)24(3)16-17-34(33,37)44-22-42-20-27-14-10-7-11-15-27/h6-15,24,30-32,39-40H,1,16-22H2,2-5H3/t24?,30?,31?,32?,33?,34-,35?,36?,37?/m0/s1.
What are the key properties of (8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one?
(8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one has a molecular weight of 632.75 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-5,16-dihydroxy-3,7,11-trimethyl-8,12-bis(phenylmethoxymethoxy)-4-prop-1-en-2-yl-13,17-dioxapentacyclo[5.5.3.22,6.01,8.02,6]heptadec-3-en-14-one is sourced from PubChem (CID 134467005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).