(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

C42H58O6 — CID 163099148

IUPAC(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
SMILESC[C@@]12CCC#C[C@H](O)[C@]34[C@H](C1)C1=CC(=O)[C@@H]5[C@]67CCCC[C@]5(CC[C@@H]6[C@](C)([C@H](O)CO)[C@@H](O)CC7)[C@]1(C)C[C@@]3(O)C=C[C@@H]1CCC[C@]14C2
InChIInChI=1S/C42H58O6/c1-35-14-5-4-10-32(46)42-28(22-35)27-21-29(44)34-38-15-6-7-16-39(34,19-12-30(38)37(3,33(47)23-43)31(45)13-18-38)36(27,2)25-41(42,48)20-11-26-9-8-17-40(26,42)24-35/h11,20-21,26,28,30-34,43,45-48H,5-9,12-19,22-25H2,1-3H3/t26-,28+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40-,41-,42-/m0/s1
InChIKeyIONDGVOSLKJPTG-XBNXOZAASA-N
MW658.92 g/mol
LogP5.64
Rot. Bonds2

About (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

(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 (PubChem CID 163099148) has the molecular formula C42H58O6 and a molecular weight of 658.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163099148
Molecular FormulaC42H58O6
Molecular Weight658.92 g/mol
Exact Mass658.42
IUPAC Name(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
SMILESC[C@@]12CCC#C[C@H](O)[C@]34[C@H](C1)C1=CC(=O)[C@@H]5[C@]67CCCC[C@]5(CC[C@@H]6[C@](C)([C@H](O)CO)[C@@H](O)CC7)[C@]1(C)C[C@@]3(O)C=C[C@@H]1CCC[C@]14C2
InChIInChI=1S/C42H58O6/c1-35-14-5-4-10-32(46)42-28(22-35)27-21-29(44)34-38-15-6-7-16-39(34,19-12-30(38)37(3,33(47)23-43)31(45)13-18-38)36(27,2)25-41(42,48)20-11-26-9-8-17-40(26,42)24-35/h11,20-21,26,28,30-34,43,45-48H,5-9,12-19,22-25H2,1-3H3/t26-,28+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40-,41-,42-/m0/s1
InChIKeyIONDGVOSLKJPTG-XBNXOZAASA-N
XLogP5.64
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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
(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
(1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(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 162847585
(1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one
CID 163097438
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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CCC#C[C@H](O)[C@]34[C@H](C1)C1=CC(=O)[C@@H]5[C@]67CCCC[C@]5(CC[C@@H]6[C@](C)([C@H](O)CO)[C@@H](O)CC7)[C@]1(C)C[C@@]3(O)C=C[C@@H]1CCC[C@]14C2.
What is the InChIKey of (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?
The InChIKey is IONDGVOSLKJPTG-XBNXOZAASA-N. The full InChI is InChI=1S/C42H58O6/c1-35-14-5-4-10-32(46)42-28(22-35)27-21-29(44)34-38-15-6-7-16-39(34,19-12-30(38)37(3,33(47)23-43)31(45)13-18-38)36(27,2)25-41(42,48)20-11-26-9-8-17-40(26,42)24-35/h11,20-21,26,28,30-34,43,45-48H,5-9,12-19,22-25H2,1-3H3/t26-,28+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40-,41-,42-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 658.92 g/mol, XLogP of 5.64, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163099148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).