(1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione

C30H46O5 — CID 53321163

IUPAC(1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](O)C[C@@H]1[C@@]2(C)CCC(=O)OC(C)(C)[C@@H]2CC[C@]14C
InChIInChI=1S/C30H46O5/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)34-22(32)9-10-26(18,5)19(27)16-21(31)30(28,20(29)17-24)35-23(29)33/h18-21,31H,8-17H2,1-7H3/t18-,19+,20+,21-,26-,27+,28-,29-,30+/m0/s1
InChIKeyGFYBHONKGXFOHC-WVFFDDOJSA-N
MW486.69 g/mol
LogP5.81
Rot. Bonds

About (1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione

(1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione (PubChem CID 53321163) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione.

Molecular Properties

Compound Name(1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione
PubChem CID53321163
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](O)C[C@@H]1[C@@]2(C)CCC(=O)OC(C)(C)[C@@H]2CC[C@]14C
InChIInChI=1S/C30H46O5/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)34-22(32)9-10-26(18,5)19(27)16-21(31)30(28,20(29)17-24)35-23(29)33/h18-21,31H,8-17H2,1-7H3/t18-,19+,20+,21-,26-,27+,28-,29-,30+/m0/s1
InChIKeyGFYBHONKGXFOHC-WVFFDDOJSA-N
XLogP5.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione?
The IUPAC name of (1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione (CID 53321163) is (1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione.
What is the SMILES notation for (1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione?
The canonical SMILES for (1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione is CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](O)C[C@@H]1[C@@]2(C)CCC(=O)OC(C)(C)[C@@H]2CC[C@]14C.
What is the InChIKey of (1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione?
The InChIKey is GFYBHONKGXFOHC-WVFFDDOJSA-N. The full InChI is InChI=1S/C30H46O5/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)34-22(32)9-10-26(18,5)19(27)16-21(31)30(28,20(29)17-24)35-23(29)33/h18-21,31H,8-17H2,1-7H3/t18-,19+,20+,21-,26-,27+,28-,29-,30+/m0/s1.
What are the key properties of (1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione?
(1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione has a molecular weight of 486.69 g/mol, XLogP of 5.81, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8R,14R,15R,17S,18S,19R)-17-hydroxy-4,5,9,9,14,21,21-heptamethyl-10,25-dioxahexacyclo[16.5.2.01,19.04,18.05,15.08,14]pentacosane-11,24-dione is sourced from PubChem (CID 53321163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).