(1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

C30H48O4 — CID 101412197

IUPAC(1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](O)C[C@@H]2[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1
InChIInChI=1S/C30H48O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)21(31)9-10-26(18,5)19(27)16-22(32)30(28,20(29)17-24)34-23(29)33/h18-22,31-32H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,26-,27+,28-,29-,30+/m0/s1
InChIKeyCXELEGXSGVFEND-CRBJBNDUSA-N
MW472.71 g/mol
LogP5.88
Rot. Bonds

About (1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

(1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one (PubChem CID 101412197) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one.

Molecular Properties

Compound Name(1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
PubChem CID101412197
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](O)C[C@@H]2[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1
InChIInChI=1S/C30H48O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)21(31)9-10-26(18,5)19(27)16-22(32)30(28,20(29)17-24)34-23(29)33/h18-22,31-32H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,26-,27+,28-,29-,30+/m0/s1
InChIKeyCXELEGXSGVFEND-CRBJBNDUSA-N
XLogP5.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one?
The IUPAC name of (1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one (CID 101412197) is (1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one.
What is the SMILES notation for (1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one?
The canonical SMILES for (1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one is CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](O)C[C@@H]2[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1.
What is the InChIKey of (1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one?
The InChIKey is CXELEGXSGVFEND-CRBJBNDUSA-N. The full InChI is InChI=1S/C30H48O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)21(31)9-10-26(18,5)19(27)16-22(32)30(28,20(29)17-24)34-23(29)33/h18-22,31-32H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,26-,27+,28-,29-,30+/m0/s1.
What are the key properties of (1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one?
(1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one has a molecular weight of 472.71 g/mol, XLogP of 5.88, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8R,10S,13R,14R,16R,17S,18R)-10,16-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one is sourced from PubChem (CID 101412197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).