(1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione

C20H30O7 — CID 177497028

IUPAC(1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione
SMILESCC(C)[C@@]1(O)CC(=O)[C@@]2(C)C[C@]3(O)O[C@]4(C(=O)[C@]31C)[C@H](O)[C@@H](C)CC[C@@]42O
InChIInChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3/t11-,13+,15+,16-,17-,18-,19-,20-/m0/s1
InChIKeyIJPNDQQOKFKBRG-QUVBZLSVSA-N
MW382.45 g/mol
LogP0.31
Rot. Bonds1

About (1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione

(1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione (PubChem CID 177497028) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is (1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione.

Molecular Properties

Compound Name(1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione
PubChem CID177497028
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name(1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione
SMILESCC(C)[C@@]1(O)CC(=O)[C@@]2(C)C[C@]3(O)O[C@]4(C(=O)[C@]31C)[C@H](O)[C@@H](C)CC[C@@]42O
InChIInChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3/t11-,13+,15+,16-,17-,18-,19-,20-/m0/s1
InChIKeyIJPNDQQOKFKBRG-QUVBZLSVSA-N
XLogP0.31
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione with MolForge

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Related Compounds

(1R,2S,5S,6R,7R,9S,10S)-2,6,9-trihydroxy-11-[(2R)-1-hydroxypropan-2-yl]-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadec-11-ene-13,15-dione
CID 153274526
[(1S,2S,5S,6R,7R,9S,10R,11S,12R)-2,6,9,11-tetrahydroxy-11-(2-hydroxypropan-2-yl)-1,5,10-trimethyl-13,15-dioxo-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CID 10577541
(1R,2S,3S,5R,6R,7S,8S,9S,12S,13R)-2,6,7,9,13-pentahydroxy-3,8,12-trimethyl-5-propan-2-yl-4,14-dioxapentacyclo[6.5.3.01,9.02,7.03,5]hexadecan-15-one
CID 10949344
(6S,7R,13S)-13-(hydroxymethyl)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,14-hexol
CID 129276305
4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
CID 162867889
cis-(1S,5R)-2,2,5-trimethylcyclopentan-1-ol
CID 101036298
(1R,2S,5S,6S,7R,8S,11S,12R)-2,5,8,12-tetrahydroxy-7-(hydroxymethyl)-3,11-dimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one
CID 162829703
[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CID 134694876
(2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate
CID 6442951
[(1R,2R,3S,6S,7S,9S,10R,11R,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CID 6610313
[(1S,2S,3S,6S,7S,9S,10R,11S,12S,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CID 58918740
[(1R,2R,3S,6R,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CID 162906451

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione?
The IUPAC name of (1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione (CID 177497028) is (1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione.
What is the SMILES notation for (1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione?
The canonical SMILES for (1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione is CC(C)[C@@]1(O)CC(=O)[C@@]2(C)C[C@]3(O)O[C@]4(C(=O)[C@]31C)[C@H](O)[C@@H](C)CC[C@@]42O.
What is the InChIKey of (1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione?
The InChIKey is IJPNDQQOKFKBRG-QUVBZLSVSA-N. The full InChI is InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3/t11-,13+,15+,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione?
(1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione has a molecular weight of 382.45 g/mol, XLogP of 0.31, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R,7R,9S,10R,11S)-2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-propan-2-yl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadecane-13,15-dione is sourced from PubChem (CID 177497028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).