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

C36H50O6 — CID 162836372

IUPAC9-(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
SMILESCC12CCC#CC(O)C3(CC1)C(O)CC1(C)C(=CC(=O)C4C5(C)C6C=CCC(C(O)CO)(C(O)C6)C5CCC41C)C3C2
InChIInChI=1S/C36H50O6/c1-31-11-6-5-9-26(39)35(15-14-31)23(18-31)22-17-24(38)30-32(2,33(22,3)19-28(35)41)13-10-25-34(30,4)21-8-7-12-36(25,27(40)16-21)29(42)20-37/h7-8,17,21,23,25-30,37,39-42H,6,10-16,18-20H2,1-4H3
InChIKeyKVIQCEXDFMCCJK-UHFFFAOYSA-N
MW578.79 g/mol
LogP3.94
Rot. Bonds2

About 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

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 (PubChem CID 162836372) has the molecular formula C36H50O6 and a molecular weight of 578.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID162836372
Molecular FormulaC36H50O6
Molecular Weight578.79 g/mol
Exact Mass578.36
IUPAC Name9-(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
SMILESCC12CCC#CC(O)C3(CC1)C(O)CC1(C)C(=CC(=O)C4C5(C)C6C=CCC(C(O)CO)(C(O)C6)C5CCC41C)C3C2
InChIInChI=1S/C36H50O6/c1-31-11-6-5-9-26(39)35(15-14-31)23(18-31)22-17-24(38)30-32(2,33(22,3)19-28(35)41)13-10-25-34(30,4)21-8-7-12-36(25,27(40)16-21)29(42)20-37/h7-8,17,21,23,25-30,37,39-42H,6,10-16,18-20H2,1-4H3
InChIKeyKVIQCEXDFMCCJK-UHFFFAOYSA-N
XLogP3.94
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.79
LogP ≤ 53.94
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 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 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
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
(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
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
(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
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
(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
2,3-dihydroxypropyl (3S,6aR,6bS,8aR,12aS,14bS)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picene-1-carboxylate
CID 57220755
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bS)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
CID 163048473
(2S,4aR,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 162903250
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC#CC(O)C3(CC1)C(O)CC1(C)C(=CC(=O)C4C5(C)C6C=CCC(C(O)CO)(C(O)C6)C5CCC41C)C3C2.
What is the InChIKey of 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?
The InChIKey is KVIQCEXDFMCCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O6/c1-31-11-6-5-9-26(39)35(15-14-31)23(18-31)22-17-24(38)30-32(2,33(22,3)19-28(35)41)13-10-25-34(30,4)21-8-7-12-36(25,27(40)16-21)29(42)20-37/h7-8,17,21,23,25-30,37,39-42H,6,10-16,18-20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 578.79 g/mol, XLogP of 3.94, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162836372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).