(1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol

C30H50O4 — CID 102239808

IUPAC(1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol
SMILESCC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)C=C3CC[C@@H]12
InChIInChI=1S/C30H50O4/c1-26(2)21-9-7-18-15-27(3)13-11-23-28(4,14-12-24(33)30(23,6)17-31)22(27)10-8-19(18)29(21,5)16-20(32)25(26)34/h15,19-25,31-34H,7-14,16-17H2,1-6H3/t19-,20+,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1
InChIKeyFDUYEGHHSUUHOO-AGTZBQNOSA-N
MW474.73 g/mol
LogP5.08
Rot. Bonds1

About (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol

(1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol (PubChem CID 102239808) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol.

Molecular Properties

Compound Name(1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol
PubChem CID102239808
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol
SMILESCC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)C=C3CC[C@@H]12
InChIInChI=1S/C30H50O4/c1-26(2)21-9-7-18-15-27(3)13-11-23-28(4,14-12-24(33)30(23,6)17-31)22(27)10-8-19(18)29(21,5)16-20(32)25(26)34/h15,19-25,31-34H,7-14,16-17H2,1-6H3/t19-,20+,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1
InChIKeyFDUYEGHHSUUHOO-AGTZBQNOSA-N
XLogP5.08
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol with MolForge

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Related Compounds

(3S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-8,19-diol
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1-(6,7-dihydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-hydroxyethanone
CID 162849684
7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
CID 162941885
(3S,6S,7S,8S,11R,12S,15S,16R,19R,20S,21R)-7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
CID 162941891
7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
CID 72976421
8,9,19-trihydroxy-7,20-bis(hydroxymethyl)-1,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 162922542
(1R)-1-[(2S,4aS,4bS,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 163044807
(1S,6R,8S,11R,12S,15S,16R,19S,21R)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-en-5-one
CID 101297705
8,19-dihydroxy-7,20-bis(hydroxymethyl)-1,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 75079488
1-[(2R,4aS,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethanone
CID 643002
(1S,6R,7S,8S,11R,12S,15R,16R,19S,21S)-7-(hydroxymethyl)-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol
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(2R,3R,4aR,4bS,7R,10aR)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-diol
CID 101289581

Frequently Asked Questions

What is the IUPAC name of (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol?
The IUPAC name of (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol (CID 102239808) is (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol.
What is the SMILES notation for (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol?
The canonical SMILES for (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol is CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)C=C3CC[C@@H]12.
What is the InChIKey of (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol?
The InChIKey is FDUYEGHHSUUHOO-AGTZBQNOSA-N. The full InChI is InChI=1S/C30H50O4/c1-26(2)21-9-7-18-15-27(3)13-11-23-28(4,14-12-24(33)30(23,6)17-31)22(27)10-8-19(18)29(21,5)16-20(32)25(26)34/h15,19-25,31-34H,7-14,16-17H2,1-6H3/t19-,20+,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1.
What are the key properties of (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol?
(1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol has a molecular weight of 474.73 g/mol, XLogP of 5.08, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol is sourced from PubChem (CID 102239808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).