(12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione

C30H24O10 — CID 162863194

IUPAC(12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione
SMILESCOc1c(O)c2c(=O)cc3c4c5c(cc(O)c6c(=O)c(OC)c(OC)c(c(c1OC)c24)c65)[C@@H](C(C)=O)[C@@H]3C(C)=O
InChIInChI=1S/C30H24O10/c1-9(31)15-11-7-13(33)19-21-17(11)18-12(16(15)10(2)32)8-14(34)20-22(18)24(28(38-4)30(40-6)26(20)36)23(21)27(37-3)29(39-5)25(19)35/h7-8,15-16,33,36H,1-6H3/t15-,16-/m1/s1
InChIKeyZMQLNLMRJPJZDV-HZPDHXFCSA-N
MW544.51 g/mol
LogP3.70
Rot. Bonds6

About (12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione

(12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione (PubChem CID 162863194) has the molecular formula C30H24O10 and a molecular weight of 544.51 g/mol. Its IUPAC name is (12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione.

Molecular Properties

Compound Name(12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione
PubChem CID162863194
Molecular FormulaC30H24O10
Molecular Weight544.51 g/mol
Exact Mass544.14
IUPAC Name(12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione
SMILESCOc1c(O)c2c(=O)cc3c4c5c(cc(O)c6c(=O)c(OC)c(OC)c(c(c1OC)c24)c65)[C@@H](C(C)=O)[C@@H]3C(C)=O
InChIInChI=1S/C30H24O10/c1-9(31)15-11-7-13(33)19-21-17(11)18-12(16(15)10(2)32)8-14(34)20-22(18)24(28(38-4)30(40-6)26(20)36)23(21)27(37-3)29(39-5)25(19)35/h7-8,15-16,33,36H,1-6H3/t15-,16-/m1/s1
InChIKeyZMQLNLMRJPJZDV-HZPDHXFCSA-N
XLogP3.70
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione with MolForge

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Related Compounds

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
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
(21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione
CID 161330047
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
1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-8-methylchromen-4-one
CID 15137940
12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione
CID 159992359
[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
CID 124519226
5,7-dihydroxy-6-methoxy-2,8-dimethylchromen-4-one
CID 14482774
7,11,13,16,18,22-hexahydroxy-5,24-dimethoxy-6,23-di(propan-2-yl)heptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,21,23,25-tridecaene-9,20-dione
CID 11082676
14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[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-7,19-dione
CID 166811473
12-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16,19-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;12-acetyl-19-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-9,16-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10,19-bis(pyridin-2-ylmethylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,18,20-decaene-7,17-dione;14-acetyl-17-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9,10-bis(pyridin-2-ylmethylamino)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-decaene-7,19-dione
CID 157086429

Frequently Asked Questions

What is the IUPAC name of (12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione?
The IUPAC name of (12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione (CID 162863194) is (12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione.
What is the SMILES notation for (12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione?
The canonical SMILES for (12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione is COc1c(O)c2c(=O)cc3c4c5c(cc(O)c6c(=O)c(OC)c(OC)c(c(c1OC)c24)c65)[C@@H](C(C)=O)[C@@H]3C(C)=O.
What is the InChIKey of (12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione?
The InChIKey is ZMQLNLMRJPJZDV-HZPDHXFCSA-N. The full InChI is InChI=1S/C30H24O10/c1-9(31)15-11-7-13(33)19-21-17(11)18-12(16(15)10(2)32)8-14(34)20-22(18)24(28(38-4)30(40-6)26(20)36)23(21)27(37-3)29(39-5)25(19)35/h7-8,15-16,33,36H,1-6H3/t15-,16-/m1/s1.
What are the key properties of (12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione?
(12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione has a molecular weight of 544.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,13S)-12,13-diacetyl-9,18-dihydroxy-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,14,17(22),18,20-nonaene-7,16-dione is sourced from PubChem (CID 162863194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).