(1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol

C31H50O3 — CID 42608305

IUPAC(1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol
SMILESC=C1C=C2C[C@]3(C)CCC4[C@@](C)(CO)CCC[C@]4(C)C3C[C@@H](O)[C@@H]2[C@@]2(C)CC[C@@H](O)C(C)(C)[C@H]12
InChIInChI=1S/C31H50O3/c1-19-15-20-17-28(4)13-9-22-29(5,18-32)11-8-12-30(22,6)23(28)16-21(33)25(20)31(7)14-10-24(34)27(2,3)26(19)31/h15,21-26,32-34H,1,8-14,16-18H2,2-7H3/t21-,22?,23?,24-,25-,26+,28+,29-,30+,31-/m1/s1
InChIKeyIBNJDPMGYWBTDV-IOSCOXFYSA-N
MW470.74 g/mol
LogP6.28
Rot. Bonds1

About (1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol

(1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol (PubChem CID 42608305) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is (1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol.

Molecular Properties

Compound Name(1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol
PubChem CID42608305
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name(1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol
SMILESC=C1C=C2C[C@]3(C)CCC4[C@@](C)(CO)CCC[C@]4(C)C3C[C@@H](O)[C@@H]2[C@@]2(C)CC[C@@H](O)C(C)(C)[C@H]12
InChIInChI=1S/C31H50O3/c1-19-15-20-17-28(4)13-9-22-29(5,18-32)11-8-12-30(22,6)23(28)16-21(33)25(20)31(7)14-10-24(34)27(2,3)26(19)31/h15,21-26,32-34H,1,8-14,16-18H2,2-7H3/t21-,22?,23?,24-,25-,26+,28+,29-,30+,31-/m1/s1
InChIKeyIBNJDPMGYWBTDV-IOSCOXFYSA-N
XLogP6.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol?
The IUPAC name of (1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol (CID 42608305) is (1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol.
What is the SMILES notation for (1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol?
The canonical SMILES for (1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol is C=C1C=C2C[C@]3(C)CCC4[C@@](C)(CO)CCC[C@]4(C)C3C[C@@H](O)[C@@H]2[C@@]2(C)CC[C@@H](O)C(C)(C)[C@H]12.
What is the InChIKey of (1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol?
The InChIKey is IBNJDPMGYWBTDV-IOSCOXFYSA-N. The full InChI is InChI=1S/C31H50O3/c1-19-15-20-17-28(4)13-9-22-29(5,18-32)11-8-12-30(22,6)23(28)16-21(33)25(20)31(7)14-10-24(34)27(2,3)26(19)31/h15,21-26,32-34H,1,8-14,16-18H2,2-7H3/t21-,22?,23?,24-,25-,26+,28+,29-,30+,31-/m1/s1.
What are the key properties of (1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol?
(1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol has a molecular weight of 470.74 g/mol, XLogP of 6.28, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol is sourced from PubChem (CID 42608305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).