1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone

C32H28O7 — CID 58778297

IUPAC1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone
SMILESC=c1cc(OC)c2c3c(OC)cc(=C)c4c(O)c(OC)c5c(c6c(c(OC)c(O)c1c26)CC(C)=C5C(C)=O)c43
InChIInChI=1S/C32H28O7/c1-12-9-16-22-25-20(29(34)31(16)38-7)13(2)10-17(36-5)23(25)24-18(37-6)11-14(3)21-26(24)27(22)28(19(12)15(4)33)32(39-8)30(21)35/h10-11,34-35H,2-3,9H2,1,4-8H3
InChIKeyAPVAQGRHNHGCCR-UHFFFAOYSA-N
MW524.57 g/mol
LogP4.92
Rot. Bonds5

About 1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone

1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone (PubChem CID 58778297) has the molecular formula C32H28O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is 1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone.

Molecular Properties

Compound Name1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone
PubChem CID58778297
Molecular FormulaC32H28O7
Molecular Weight524.57 g/mol
Exact Mass524.18
IUPAC Name1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone
SMILESC=c1cc(OC)c2c3c(OC)cc(=C)c4c(O)c(OC)c5c(c6c(c(OC)c(O)c1c26)CC(C)=C5C(C)=O)c43
InChIInChI=1S/C32H28O7/c1-12-9-16-22-25-20(29(34)31(16)38-7)13(2)10-17(36-5)23(25)24-18(37-6)11-14(3)21-26(24)27(22)28(19(12)15(4)33)32(39-8)30(21)35/h10-11,34-35H,2-3,9H2,1,4-8H3
InChIKeyAPVAQGRHNHGCCR-UHFFFAOYSA-N
XLogP4.92
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone with MolForge

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Related Compounds

12-acetyl-5,10,16,21-tetramethoxy-9,13,17-trimethylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,17,20-decaene-7,19-dione;1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone
CID 157498684
12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-7,19-dioxohexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-13-carboxylic acid
CID 101249713
2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid
CID 100949729
12-acetyl-9,17-dihydroxy-6,20-bis(2-hydroxyethylsulfanyl)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione
CID 100949730
4-[1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethylideneamino]butane-1-sulfonic acid
CID 70685752
12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione
CID 3665
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate
CID 166811483
1-(3,5-dimethoxy-4-methylphenyl)ethanone
CID 20697318
2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde
CID 102396426
1-(1,8-dimethoxy-3,6-dimethylnaphthalen-2-yl)ethanone
CID 872909
methyl 7-bromo-5-hydroxy-4,8-dimethoxy-6-methylnaphthalene-2-carboxylate
CID 13158265
1-(1-hydroxy-4,5,8-trimethoxynaphthalen-2-yl)ethanone;methylperoxymethane
CID 174728392

Frequently Asked Questions

What is the IUPAC name of 1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone?
The IUPAC name of 1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone (CID 58778297) is 1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone.
What is the SMILES notation for 1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone?
The canonical SMILES for 1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone is C=c1cc(OC)c2c3c(OC)cc(=C)c4c(O)c(OC)c5c(c6c(c(OC)c(O)c1c26)CC(C)=C5C(C)=O)c43.
What is the InChIKey of 1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone?
The InChIKey is APVAQGRHNHGCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O7/c1-12-9-16-22-25-20(29(34)31(16)38-7)13(2)10-17(36-5)23(25)24-18(37-6)11-14(3)21-26(24)27(22)28(19(12)15(4)33)32(39-8)30(21)35/h10-11,34-35H,2-3,9H2,1,4-8H3.
What are the key properties of 1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone?
1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone has a molecular weight of 524.57 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dimethylidene-12-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)ethanone is sourced from PubChem (CID 58778297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).