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

C34H32O11S2 — CID 100949730

IUPAC12-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
SMILESCOc1c(O)c2c(=O)c(SCCO)c(OC)c3c4c(OC)c(SCCO)c(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6C(C)=O)c23)c54
InChIInChI=1S/C34H32O11S2/c1-12-11-14-16-17-19-22(21-18(16)23(25(38)29(14)42-3)27(40)33(31(21)44-5)46-9-7-35)32(45-6)34(47-10-8-36)28(41)24(19)26(39)30(43-4)20(17)15(12)13(2)37/h35-36,38-39H,7-11H2,1-6H3
InChIKeyUMROGFDNKYHBGH-UHFFFAOYSA-N
MW680.75 g/mol
LogP4.43
Rot. Bonds11

About 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

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 (PubChem CID 100949730) has the molecular formula C34H32O11S2 and a molecular weight of 680.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID100949730
Molecular FormulaC34H32O11S2
Molecular Weight680.75 g/mol
Exact Mass680.14
IUPAC Name12-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
SMILESCOc1c(O)c2c(=O)c(SCCO)c(OC)c3c4c(OC)c(SCCO)c(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6C(C)=O)c23)c54
InChIInChI=1S/C34H32O11S2/c1-12-11-14-16-17-19-22(21-18(16)23(25(38)29(14)42-3)27(40)33(31(21)44-5)46-9-7-35)32(45-6)34(47-10-8-36)28(41)24(19)26(39)30(43-4)20(17)15(12)13(2)37/h35-36,38-39H,7-11H2,1-6H3
InChIKeyUMROGFDNKYHBGH-UHFFFAOYSA-N
XLogP4.43
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione
CID 177416186
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
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
5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid
CID 46840675
6,20-dibromo-7,19-dihydroxy-5,21-bis(hydroxymethyl)-10,16-dimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,12,15,18(23),19,21-decaene-9,17-dione
CID 156682840
2,3,5,6-tetrakis(2-hydroxyethylsulfanyl)benzene-1,4-diol
CID 19864001
14-acetyl-9-(cyclopentylamino)-17-hydroxy-6-(2-hydroxyethylsulfanyl)-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-propylhexacyclo[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 157378803
2-[4-[4-(2-hydroxyethylsulfanyl)-2,3,5,6-tetramethylphenyl]sulfanyl-2,3,5,6-tetramethylphenyl]sulfanylethanol
CID 139950677
8,11,13-trihydroxy-12-methoxy-7,14-dimethyl-4-oxatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),7,10,12-pentaen-9-one
CID 170990366

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(O)c2c(=O)c(SCCO)c(OC)c3c4c(OC)c(SCCO)c(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6C(C)=O)c23)c54.
What is the InChIKey of 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?
The InChIKey is UMROGFDNKYHBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O11S2/c1-12-11-14-16-17-19-22(21-18(16)23(25(38)29(14)42-3)27(40)33(31(21)44-5)46-9-7-35)32(45-6)34(47-10-8-36)28(41)24(19)26(39)30(43-4)20(17)15(12)13(2)37/h35-36,38-39H,7-11H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 680.75 g/mol, XLogP of 4.43, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100949730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).