(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol

C41H72O9Si — CID 11787491

IUPAC(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol
SMILESC=CC[C@@H](O)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](O)[C@@H]5O[C@]6(CCCO6)[C@@H](C)[C@H](C)[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C41H72O9Si/c1-13-15-34(42)40(12)35(50-51(22(2)3,23(4)5)24(6)7)21-31-32(48-40)19-25(8)18-29-30(45-31)20-33-37(46-29)27(10)36(43)39-38(47-33)26(9)28(11)41(49-39)16-14-17-44-41/h13,22-39,42-43H,1,14-21H2,2-12H3/t25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35-,36+,37-,38-,39+,40+,41-/m1/s1
InChIKeyKBNONUHJUHULBB-XXXYMGAXSA-N
MW737.10 g/mol
LogP7.32
Rot. Bonds8

About (1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol

(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol (PubChem CID 11787491) has the molecular formula C41H72O9Si and a molecular weight of 737.10 g/mol. Its IUPAC name is (1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol.

Molecular Properties

Compound Name(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol
PubChem CID11787491
Molecular FormulaC41H72O9Si
Molecular Weight737.10 g/mol
Exact Mass736.49
IUPAC Name(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol
SMILESC=CC[C@@H](O)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](O)[C@@H]5O[C@]6(CCCO6)[C@@H](C)[C@H](C)[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C41H72O9Si/c1-13-15-34(42)40(12)35(50-51(22(2)3,23(4)5)24(6)7)21-31-32(48-40)19-25(8)18-29-30(45-31)20-33-37(46-29)27(10)36(43)39-38(47-33)26(9)28(11)41(49-39)16-14-17-44-41/h13,22-39,42-43H,1,14-21H2,2-12H3/t25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35-,36+,37-,38-,39+,40+,41-/m1/s1
InChIKeyKBNONUHJUHULBB-XXXYMGAXSA-N
XLogP7.32
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.10
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol 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 (1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol?
The IUPAC name of (1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol (CID 11787491) is (1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol.
What is the SMILES notation for (1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol?
The canonical SMILES for (1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol is C=CC[C@@H](O)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](O)[C@@H]5O[C@]6(CCCO6)[C@@H](C)[C@H](C)[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol?
The InChIKey is KBNONUHJUHULBB-XXXYMGAXSA-N. The full InChI is InChI=1S/C41H72O9Si/c1-13-15-34(42)40(12)35(50-51(22(2)3,23(4)5)24(6)7)21-31-32(48-40)19-25(8)18-29-30(45-31)20-33-37(46-29)27(10)36(43)39-38(47-33)26(9)28(11)41(49-39)16-14-17-44-41/h13,22-39,42-43H,1,14-21H2,2-12H3/t25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35-,36+,37-,38-,39+,40+,41-/m1/s1.
What are the key properties of (1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol?
(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol has a molecular weight of 737.10 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-1-hydroxybut-3-enyl]-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol is sourced from PubChem (CID 11787491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).