(1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione

C30H46O4 — CID 11691319

IUPAC(1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione
SMILESCC1(C)CC[C@]23CC[C@]4(C)[C@@H](C(=O)C[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3=O
InChIInChI=1S/C30H46O4/c1-25(2)12-14-30-15-13-29(7)21(22(30)23(25)34-24(30)33)17(31)16-19-27(5)10-9-20(32)26(3,4)18(27)8-11-28(19,29)6/h18-23,32H,8-16H2,1-7H3/t18-,19+,20-,21-,22+,23+,27-,28+,29+,30-/m0/s1
InChIKeySCCTYGDZBVYNDP-QYEHROKOSA-N
MW470.69 g/mol
LogP5.94
Rot. Bonds

About (1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione

(1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione (PubChem CID 11691319) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione.

Molecular Properties

Compound Name(1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione
PubChem CID11691319
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione
SMILESCC1(C)CC[C@]23CC[C@]4(C)[C@@H](C(=O)C[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3=O
InChIInChI=1S/C30H46O4/c1-25(2)12-14-30-15-13-29(7)21(22(30)23(25)34-24(30)33)17(31)16-19-27(5)10-9-20(32)26(3,4)18(27)8-11-28(19,29)6/h18-23,32H,8-16H2,1-7H3/t18-,19+,20-,21-,22+,23+,27-,28+,29+,30-/m0/s1
InChIKeySCCTYGDZBVYNDP-QYEHROKOSA-N
XLogP5.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione?
The IUPAC name of (1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione (CID 11691319) is (1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione.
What is the SMILES notation for (1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione?
The canonical SMILES for (1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione is CC1(C)CC[C@]23CC[C@]4(C)[C@@H](C(=O)C[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3=O.
What is the InChIKey of (1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione?
The InChIKey is SCCTYGDZBVYNDP-QYEHROKOSA-N. The full InChI is InChI=1S/C30H46O4/c1-25(2)12-14-30-15-13-29(7)21(22(30)23(25)34-24(30)33)17(31)16-19-27(5)10-9-20(32)26(3,4)18(27)8-11-28(19,29)6/h18-23,32H,8-16H2,1-7H3/t18-,19+,20-,21-,22+,23+,27-,28+,29+,30-/m0/s1.
What are the key properties of (1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione?
(1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione has a molecular weight of 470.69 g/mol, XLogP of 5.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R,10S,13R,14R,17S,18S,19R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-16,23-dione is sourced from PubChem (CID 11691319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).