(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one

C27H50O11 — CID 73330347

IUPAC(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
SMILESCC[C@@H](CO)CC(C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)[C@@]2(O)O[C@@H](C[C@@H](OC)[C@H](O)C(=O)O1)C[C@@H](OC)[C@H]2O
InChIInChI=1S/C27H50O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h15-24,28-31,33H,8-14H2,1-7H3/t15?,16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m1/s1
InChIKeyZVMZFISDNLAWCK-YGRYFAAGSA-N
MW550.69 g/mol
LogP0.76
Rot. Bonds8

About (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one

(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one (PubChem CID 73330347) has the molecular formula C27H50O11 and a molecular weight of 550.69 g/mol. Its IUPAC name is (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one.

Molecular Properties

Compound Name(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
PubChem CID73330347
Molecular FormulaC27H50O11
Molecular Weight550.69 g/mol
Exact Mass550.34
IUPAC Name(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
SMILESCC[C@@H](CO)CC(C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)[C@@]2(O)O[C@@H](C[C@@H](OC)[C@H](O)C(=O)O1)C[C@@H](OC)[C@H]2O
InChIInChI=1S/C27H50O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h15-24,28-31,33H,8-14H2,1-7H3/t15?,16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m1/s1
InChIKeyZVMZFISDNLAWCK-YGRYFAAGSA-N
XLogP0.76
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one?
The IUPAC name of (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one (CID 73330347) is (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one.
What is the SMILES notation for (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one?
The canonical SMILES for (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one is CC[C@@H](CO)CC(C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)[C@@]2(O)O[C@@H](C[C@@H](OC)[C@H](O)C(=O)O1)C[C@@H](OC)[C@H]2O.
What is the InChIKey of (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one?
The InChIKey is ZVMZFISDNLAWCK-YGRYFAAGSA-N. The full InChI is InChI=1S/C27H50O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h15-24,28-31,33H,8-14H2,1-7H3/t15?,16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m1/s1.
What are the key properties of (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one?
(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one has a molecular weight of 550.69 g/mol, XLogP of 0.76, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(4R)-4-(hydroxymethyl)hexan-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one is sourced from PubChem (CID 73330347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).