(1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one

C20H28O7 — CID 10809788

IUPAC(1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one
SMILESCC1=CC[C@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]2(C1=O)[C@]1(O)[C@@]3(O)C[C@](O)(C(C)C)[C@]14C
InChIInChI=1S/C20H28O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h6,10,22-26H,7-9H2,1-5H3/t13-,14-,15-,16-,17+,18+,19+,20+/m0/s1
InChIKeyLUDDFVRKJHIOOU-ABFWNZAKSA-N
MW380.44 g/mol
LogP-0.22
Rot. Bonds1

About (1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one

(1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one (PubChem CID 10809788) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one.

Molecular Properties

Compound Name(1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one
PubChem CID10809788
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name(1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one
SMILESCC1=CC[C@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]2(C1=O)[C@]1(O)[C@@]3(O)C[C@](O)(C(C)C)[C@]14C
InChIInChI=1S/C20H28O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h6,10,22-26H,7-9H2,1-5H3/t13-,14-,15-,16-,17+,18+,19+,20+/m0/s1
InChIKeyLUDDFVRKJHIOOU-ABFWNZAKSA-N
XLogP-0.22
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one?
The IUPAC name of (1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one (CID 10809788) is (1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one.
What is the SMILES notation for (1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one?
The canonical SMILES for (1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one is CC1=CC[C@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]2(C1=O)[C@]1(O)[C@@]3(O)C[C@](O)(C(C)C)[C@]14C.
What is the InChIKey of (1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one?
The InChIKey is LUDDFVRKJHIOOU-ABFWNZAKSA-N. The full InChI is InChI=1S/C20H28O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h6,10,22-26H,7-9H2,1-5H3/t13-,14-,15-,16-,17+,18+,19+,20+/m0/s1.
What are the key properties of (1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one?
(1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one has a molecular weight of 380.44 g/mol, XLogP of -0.22, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R,9R,10R,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-2-one is sourced from PubChem (CID 10809788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).