(1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol

C29H46O4 — CID 45273440

IUPAC(1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol
SMILESCC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@@H]4C[C@@H]2O)[C@@H]3C1
InChIInChI=1S/C29H46O4/c1-24(2)12-13-28-17-33-29(21(28)15-24)11-7-18-25(3)10-8-22(31)27(5,16-30)19(25)6-9-26(18,4)20(29)14-23(28)32/h7,11,18-23,30-32H,6,8-10,12-17H2,1-5H3/t18-,19-,20+,21-,22+,23+,25-,26-,27+,28-,29-/m1/s1
InChIKeyBJSMUQGQPSXQSW-BWQQITLZSA-N
MW458.68 g/mol
LogP4.71
Rot. Bonds1

About (1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol

(1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol (PubChem CID 45273440) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol.

Molecular Properties

Compound Name(1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol
PubChem CID45273440
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name(1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol
SMILESCC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@@H]4C[C@@H]2O)[C@@H]3C1
InChIInChI=1S/C29H46O4/c1-24(2)12-13-28-17-33-29(21(28)15-24)11-7-18-25(3)10-8-22(31)27(5,16-30)19(25)6-9-26(18,4)20(29)14-23(28)32/h7,11,18-23,30-32H,6,8-10,12-17H2,1-5H3/t18-,19-,20+,21-,22+,23+,25-,26-,27+,28-,29-/m1/s1
InChIKeyBJSMUQGQPSXQSW-BWQQITLZSA-N
XLogP4.71
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.68
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol?
The IUPAC name of (1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol (CID 45273440) is (1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol.
What is the SMILES notation for (1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol?
The canonical SMILES for (1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol is CC1(C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@@H]4C[C@@H]2O)[C@@H]3C1.
What is the InChIKey of (1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol?
The InChIKey is BJSMUQGQPSXQSW-BWQQITLZSA-N. The full InChI is InChI=1S/C29H46O4/c1-24(2)12-13-28-17-33-29(21(28)15-24)11-7-18-25(3)10-8-22(31)27(5,16-30)19(25)6-9-26(18,4)20(29)14-23(28)32/h7,11,18-23,30-32H,6,8-10,12-17H2,1-5H3/t18-,19-,20+,21-,22+,23+,25-,26-,27+,28-,29-/m1/s1.
What are the key properties of (1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol?
(1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol has a molecular weight of 458.68 g/mol, XLogP of 4.71, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,8R,9R,10S,13S,14R,17R,18R)-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol is sourced from PubChem (CID 45273440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).