(1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol

C31H52O2 — CID 102118065

IUPAC(1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol
SMILESCO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=C(CC[C@@H]32)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC4)C1(C)C
InChIInChI=1S/C31H52O2/c1-27(2)22-11-9-20-19-29(5)16-13-23-28(3,4)26(33-8)15-18-31(23,7)24(29)12-10-21(20)30(22,6)17-14-25(27)32/h22-26,32H,9-19H2,1-8H3/t22-,23-,24-,25+,26+,29-,30+,31-/m0/s1
InChIKeyJVQAAEYVCFXXNB-RBTNKWQVSA-N
MW456.76 g/mol
LogP7.94
Rot. Bonds1

About (1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol

(1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol (PubChem CID 102118065) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is (1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol.

Molecular Properties

Compound Name(1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol
PubChem CID102118065
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name(1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol
SMILESCO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=C(CC[C@@H]32)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC4)C1(C)C
InChIInChI=1S/C31H52O2/c1-27(2)22-11-9-20-19-29(5)16-13-23-28(3,4)26(33-8)15-18-31(23,7)24(29)12-10-21(20)30(22,6)17-14-25(27)32/h22-26,32H,9-19H2,1-8H3/t22-,23-,24-,25+,26+,29-,30+,31-/m0/s1
InChIKeyJVQAAEYVCFXXNB-RBTNKWQVSA-N
XLogP7.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol with MolForge

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Related Compounds

19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol
CID 550210
(3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one
CID 163022928
8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 162924614
(3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one
CID 101238924
(2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol
CID 139114314
(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
CID 162942351
(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol
CID 124540685
3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid
CID 85418700
(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
CID 135009606
(3S,5R,10S,13R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3082207
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21155620
[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-22-oxo-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate
CID 162895943

Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol?
The IUPAC name of (1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol (CID 102118065) is (1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol.
What is the SMILES notation for (1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol?
The canonical SMILES for (1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol is CO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=C(CC[C@@H]32)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC4)C1(C)C.
What is the InChIKey of (1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol?
The InChIKey is JVQAAEYVCFXXNB-RBTNKWQVSA-N. The full InChI is InChI=1S/C31H52O2/c1-27(2)22-11-9-20-19-29(5)16-13-23-28(3,4)26(33-8)15-18-31(23,7)24(29)12-10-21(20)30(22,6)17-14-25(27)32/h22-26,32H,9-19H2,1-8H3/t22-,23-,24-,25+,26+,29-,30+,31-/m0/s1.
What are the key properties of (1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol?
(1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol has a molecular weight of 456.76 g/mol, XLogP of 7.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8R,11S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3(12)-en-8-ol is sourced from PubChem (CID 102118065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).