(1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one

C46H64N2O6 — CID 162937241

IUPAC(1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one
SMILESC[C@@]12CCC#C[C@@]3(O)CC[C@@H]4[C@H](O)[C@]3([C@H](C1)C1=CC(=O)[C@@H]3[C@]56CC[C@H](Cn7ccnc7)C[C@]3(CC[C@@H]5[C@](C)([C@H](O)CO)[C@@H](O)CC6)[C@@]14C)C1(CCCC1)C2
InChIInChI=1S/C46H64N2O6/c1-39-12-4-7-15-45(54)19-9-30-38(53)46(45,42(27-39)13-5-6-14-42)32(24-39)31-22-33(50)37-43-16-8-29(25-48-21-20-47-28-48)23-44(37,41(30,31)3)18-10-34(43)40(2,36(52)26-49)35(51)11-17-43/h20-22,28-30,32,34-38,49,51-54H,4-6,8-14,16-19,23-27H2,1-3H3/t29-,30+,32+,34+,35-,36+,37+,38-,39+,40-,41+,43-,44-,45+,46+/m0/s1
InChIKeyWFLNFMXOFFTQRC-QROJMUQESA-N
MW741.03 g/mol
LogP5.99
Rot. Bonds4

About (1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one

(1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one (PubChem CID 162937241) has the molecular formula C46H64N2O6 and a molecular weight of 741.03 g/mol. Its IUPAC name is (1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one.

Molecular Properties

Compound Name(1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one
PubChem CID162937241
Molecular FormulaC46H64N2O6
Molecular Weight741.03 g/mol
Exact Mass740.48
IUPAC Name(1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one
SMILESC[C@@]12CCC#C[C@@]3(O)CC[C@@H]4[C@H](O)[C@]3([C@H](C1)C1=CC(=O)[C@@H]3[C@]56CC[C@H](Cn7ccnc7)C[C@]3(CC[C@@H]5[C@](C)([C@H](O)CO)[C@@H](O)CC6)[C@@]14C)C1(CCCC1)C2
InChIInChI=1S/C46H64N2O6/c1-39-12-4-7-15-45(54)19-9-30-38(53)46(45,42(27-39)13-5-6-14-42)32(24-39)31-22-33(50)37-43-16-8-29(25-48-21-20-47-28-48)23-44(37,41(30,31)3)18-10-34(43)40(2,36(52)26-49)35(51)11-17-43/h20-22,28-30,32,34-38,49,51-54H,4-6,8-14,16-19,23-27H2,1-3H3/t29-,30+,32+,34+,35-,36+,37+,38-,39+,40-,41+,43-,44-,45+,46+/m0/s1
InChIKeyWFLNFMXOFFTQRC-QROJMUQESA-N
XLogP5.99
TPSA136.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.03
LogP ≤ 55.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one?
The IUPAC name of (1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one (CID 162937241) is (1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one.
What is the SMILES notation for (1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one?
The canonical SMILES for (1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one is C[C@@]12CCC#C[C@@]3(O)CC[C@@H]4[C@H](O)[C@]3([C@H](C1)C1=CC(=O)[C@@H]3[C@]56CC[C@H](Cn7ccnc7)C[C@]3(CC[C@@H]5[C@](C)([C@H](O)CO)[C@@H](O)CC6)[C@@]14C)C1(CCCC1)C2.
What is the InChIKey of (1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one?
The InChIKey is WFLNFMXOFFTQRC-QROJMUQESA-N. The full InChI is InChI=1S/C46H64N2O6/c1-39-12-4-7-15-45(54)19-9-30-38(53)46(45,42(27-39)13-5-6-14-42)32(24-39)31-22-33(50)37-43-16-8-29(25-48-21-20-47-28-48)23-44(37,41(30,31)3)18-10-34(43)40(2,36(52)26-49)35(51)11-17-43/h20-22,28-30,32,34-38,49,51-54H,4-6,8-14,16-19,23-27H2,1-3H3/t29-,30+,32+,34+,35-,36+,37+,38-,39+,40-,41+,43-,44-,45+,46+/m0/s1.
What are the key properties of (1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one?
(1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one has a molecular weight of 741.03 g/mol, XLogP of 5.99, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one is sourced from PubChem (CID 162937241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).