(1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one

C20H30O7 — CID 136954889

IUPAC(1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one
SMILESCC1=C(O)[C@]2(O)[C@@H](C1=O)[C@@H]1[C@@H](C(O)[C@@](C)(O)C2(O)O)[C@H]2[C@@H](C[C@H]1C)C2(C)C
InChIInChI=1S/C20H30O7/c1-7-6-9-12(17(9,3)4)11-10(7)13-14(21)8(2)15(22)19(13,25)20(26,27)18(5,24)16(11)23/h7,9-13,16,22-27H,6H2,1-5H3/t7-,9-,10+,11-,12-,13-,16?,18-,19-/m1/s1
InChIKeyIGWIQNZLPSZHAC-QQEWGCOISA-N
MW382.45 g/mol
LogP0.10
Rot. Bonds

About (1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one

(1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one (PubChem CID 136954889) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is (1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one.

Molecular Properties

Compound Name(1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one
PubChem CID136954889
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name(1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one
SMILESCC1=C(O)[C@]2(O)[C@@H](C1=O)[C@@H]1[C@@H](C(O)[C@@](C)(O)C2(O)O)[C@H]2[C@@H](C[C@H]1C)C2(C)C
InChIInChI=1S/C20H30O7/c1-7-6-9-12(17(9,3)4)11-10(7)13-14(21)8(2)15(22)19(13,25)20(26,27)18(5,24)16(11)23/h7,9-13,16,22-27H,6H2,1-5H3/t7-,9-,10+,11-,12-,13-,16?,18-,19-/m1/s1
InChIKeyIGWIQNZLPSZHAC-QQEWGCOISA-N
XLogP0.10
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.45
LogP ≤ 50.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one?
The IUPAC name of (1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one (CID 136954889) is (1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one.
What is the SMILES notation for (1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one?
The canonical SMILES for (1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one is CC1=C(O)[C@]2(O)[C@@H](C1=O)[C@@H]1[C@@H](C(O)[C@@](C)(O)C2(O)O)[C@H]2[C@@H](C[C@H]1C)C2(C)C.
What is the InChIKey of (1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one?
The InChIKey is IGWIQNZLPSZHAC-QQEWGCOISA-N. The full InChI is InChI=1S/C20H30O7/c1-7-6-9-12(17(9,3)4)11-10(7)13-14(21)8(2)15(22)19(13,25)20(26,27)18(5,24)16(11)23/h7,9-13,16,22-27H,6H2,1-5H3/t7-,9-,10+,11-,12-,13-,16?,18-,19-/m1/s1.
What are the key properties of (1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one?
(1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one has a molecular weight of 382.45 g/mol, XLogP of 0.10, 0 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8R,10R,11R,13R,15R)-5,6,7,7,8,9-hexahydroxy-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadec-4-en-3-one is sourced from PubChem (CID 136954889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).