(1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one

C44H62N2O6 — CID 162826527

IUPAC(1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one
SMILESC[C@@]12CCC#C[C@@H](O)[C@@]3([C@H](C1)C1=CC(=O)[C@@H]4[C@]56CC[C@@H](Cn7ccnc7)C[C@]4(CC[C@@H]5[C@](C)([C@H](O)CO)[C@@H](O)CC6)[C@]1(C)C[C@@H]3O)C1(CCCC1)C2
InChIInChI=1S/C44H62N2O6/c1-38-12-5-4-8-34(50)44(41(26-38)13-6-7-14-41)30(22-38)29-20-31(48)37-42-15-9-28(24-46-19-18-45-27-46)21-43(37,39(29,2)23-35(44)51)17-10-32(42)40(3,36(52)25-47)33(49)11-16-42/h18-20,27-28,30,32-37,47,49-52H,5-7,9-17,21-26H2,1-3H3/t28-,30-,32-,33+,34-,35+,36-,37-,38-,39-,40+,42+,43+,44-/m1/s1
InChIKeyPLPIPWKBSQBRDX-RYXMHHKFSA-N
MW714.99 g/mol
LogP5.60
Rot. Bonds4

About (1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one

(1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one (PubChem CID 162826527) has the molecular formula C44H62N2O6 and a molecular weight of 714.99 g/mol. Its IUPAC name is (1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one.

Molecular Properties

Compound Name(1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one
PubChem CID162826527
Molecular FormulaC44H62N2O6
Molecular Weight714.99 g/mol
Exact Mass714.46
IUPAC Name(1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one
SMILESC[C@@]12CCC#C[C@@H](O)[C@@]3([C@H](C1)C1=CC(=O)[C@@H]4[C@]56CC[C@@H](Cn7ccnc7)C[C@]4(CC[C@@H]5[C@](C)([C@H](O)CO)[C@@H](O)CC6)[C@]1(C)C[C@@H]3O)C1(CCCC1)C2
InChIInChI=1S/C44H62N2O6/c1-38-12-5-4-8-34(50)44(41(26-38)13-6-7-14-41)30(22-38)29-20-31(48)37-42-15-9-28(24-46-19-18-45-27-46)21-43(37,39(29,2)23-35(44)51)17-10-32(42)40(3,36(52)25-47)33(49)11-16-42/h18-20,27-28,30,32-37,47,49-52H,5-7,9-17,21-26H2,1-3H3/t28-,30-,32-,33+,34-,35+,36-,37-,38-,39-,40+,42+,43+,44-/m1/s1
InChIKeyPLPIPWKBSQBRDX-RYXMHHKFSA-N
XLogP5.60
TPSA136.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.99
LogP ≤ 55.60
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,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one?
The IUPAC name of (1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one (CID 162826527) is (1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one.
What is the SMILES notation for (1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one?
The canonical SMILES for (1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one is C[C@@]12CCC#C[C@@H](O)[C@@]3([C@H](C1)C1=CC(=O)[C@@H]4[C@]56CC[C@@H](Cn7ccnc7)C[C@]4(CC[C@@H]5[C@](C)([C@H](O)CO)[C@@H](O)CC6)[C@]1(C)C[C@@H]3O)C1(CCCC1)C2.
What is the InChIKey of (1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one?
The InChIKey is PLPIPWKBSQBRDX-RYXMHHKFSA-N. The full InChI is InChI=1S/C44H62N2O6/c1-38-12-5-4-8-34(50)44(41(26-38)13-6-7-14-41)30(22-38)29-20-31(48)37-42-15-9-28(24-46-19-18-45-27-46)21-43(37,39(29,2)23-35(44)51)17-10-32(42)40(3,36(52)25-47)33(49)11-16-42/h18-20,27-28,30,32-37,47,49-52H,5-7,9-17,21-26H2,1-3H3/t28-,30-,32-,33+,34-,35+,36-,37-,38-,39-,40+,42+,43+,44-/m1/s1.
What are the key properties of (1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one?
(1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one has a molecular weight of 714.99 g/mol, XLogP of 5.60, 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,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one is sourced from PubChem (CID 162826527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).