(1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one

C36H52O6 — CID 162877390

IUPAC(1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one
SMILESC[C@]12CCC#C[C@H](O)[C@]3(CC1)[C@H](C2)C1=CC(=O)[C@@H]2[C@]45CCCC[C@]2(CC[C@@H]4[C@](C)([C@H](O)CO)[C@@H](O)CC5)[C@]1(C)C[C@@H]3O
InChIInChI=1S/C36H52O6/c1-31-11-5-4-8-27(40)36(17-16-31)23(19-31)22-18-24(38)30-34-12-6-7-13-35(30,32(22,2)20-28(36)41)15-9-25(34)33(3,29(42)21-37)26(39)10-14-34/h18,23,25-30,37,39-42H,5-7,9-17,19-21H2,1-3H3/t23-,25-,26+,27+,28+,29-,30-,31+,32-,33+,34+,35-,36+/m1/s1
InChIKeyAJQZYMZJHFLFCT-JVQCNIDJSA-N
MW580.81 g/mol
LogP4.30
Rot. Bonds2

About (1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one

(1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one (PubChem CID 162877390) has the molecular formula C36H52O6 and a molecular weight of 580.81 g/mol. Its IUPAC name is (1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one.

Molecular Properties

Compound Name(1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one
PubChem CID162877390
Molecular FormulaC36H52O6
Molecular Weight580.81 g/mol
Exact Mass580.38
IUPAC Name(1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one
SMILESC[C@]12CCC#C[C@H](O)[C@]3(CC1)[C@H](C2)C1=CC(=O)[C@@H]2[C@]45CCCC[C@]2(CC[C@@H]4[C@](C)([C@H](O)CO)[C@@H](O)CC5)[C@]1(C)C[C@@H]3O
InChIInChI=1S/C36H52O6/c1-31-11-5-4-8-27(40)36(17-16-31)23(19-31)22-18-24(38)30-34-12-6-7-13-35(30,32(22,2)20-28(36)41)15-9-25(34)33(3,29(42)21-37)26(39)10-14-34/h18,23,25-30,37,39-42H,5-7,9-17,19-21H2,1-3H3/t23-,25-,26+,27+,28+,29-,30-,31+,32-,33+,34+,35-,36+/m1/s1
InChIKeyAJQZYMZJHFLFCT-JVQCNIDJSA-N
XLogP4.30
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.81
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one with MolForge

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Related Compounds

(1R,2S,4S,5R,8S,9S,10S,13S,14R,18R,20S,25R)-9-[(1S)-1,2-dihydroxyethyl]-13-hexyl-2,10,25-trihydroxy-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one
CID 163089834
(1R,2S,4R,7S,11S,12R,13S,18R,20R,24R,25S,28S,29S,30S)-29-[(1S)-1,2-dihydroxyethyl]-4,13,28-trihydroxy-2,18,29-trimethylnonacyclo[23.7.4.111,18.01,24.02,21.04,12.07,11.012,20.025,30]heptatriaconta-5,21-dien-14-yn-23-one
CID 163099148
(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
(1'S,2'R,6'R,11'R,12'S,14'S,15'R,18'S,19'S,20'S)-19'-[(1S)-1,2-dihydroxyethyl]-12',20'-dihydroxy-11'-(hydroxymethyl)-8',8',14',19'-tetramethylspiro[cyclopentane-1,10'-hexacyclo[13.7.4.01,18.02,15.05,14.06,11]hexacos-4-ene]-3'-one
CID 163081174
13-cyclohexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one
CID 163038843
9-(1,2-dihydroxyethyl)-2,26,30-trihydroxy-4,5,14,21-tetramethylheptacyclo[19.5.2.29,13.01,19.04,18.05,15.08,14]triaconta-11,17-dien-24-yn-16-one
CID 162836372
(1R,2S,4S,5R,6S,11S,14S,15S,19R,20S,23S,24S,25S)-24-[(1S)-1,2-dihydroxyethyl]-4,6,23-trihydroxy-24-methylnonacyclo[18.7.4.22,14.25,11.111,15.01,19.02,16.05,15.020,25]hexatriacont-16-en-7-yn-18-one
CID 163041323
13-hexyl-2,10,25-trihydroxy-9-(hydroxymethyl)-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one
CID 162827955
(1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one
CID 163085717
(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
9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one
CID 162832967
(1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one
CID 162829998

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one?
The IUPAC name of (1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one (CID 162877390) is (1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one.
What is the SMILES notation for (1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one?
The canonical SMILES for (1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one is C[C@]12CCC#C[C@H](O)[C@]3(CC1)[C@H](C2)C1=CC(=O)[C@@H]2[C@]45CCCC[C@]2(CC[C@@H]4[C@](C)([C@H](O)CO)[C@@H](O)CC5)[C@]1(C)C[C@@H]3O.
What is the InChIKey of (1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one?
The InChIKey is AJQZYMZJHFLFCT-JVQCNIDJSA-N. The full InChI is InChI=1S/C36H52O6/c1-31-11-5-4-8-27(40)36(17-16-31)23(19-31)22-18-24(38)30-34-12-6-7-13-35(30,32(22,2)20-28(36)41)15-9-25(34)33(3,29(42)21-37)26(39)10-14-34/h18,23,25-30,37,39-42H,5-7,9-17,19-21H2,1-3H3/t23-,25-,26+,27+,28+,29-,30-,31+,32-,33+,34+,35-,36+/m1/s1.
What are the key properties of (1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one?
(1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one has a molecular weight of 580.81 g/mol, XLogP of 4.30, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one is sourced from PubChem (CID 162877390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).