(3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one

C21H19NO5S — CID 100974618

IUPAC(3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one
SMILESCOc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H]1OC(=S)O[C@@H]1C(C)(C)O2
InChIInChI=1S/C21H19NO5S/c1-21(2)19-18(25-20(28)26-19)15-13(27-21)9-12(24-4)14-16(15)22(3)11-8-6-5-7-10(11)17(14)23/h5-9,18-19H,1-4H3/t18-,19-/m0/s1
InChIKeyQTTAVKHLRMVESW-OALUTQOASA-N
MW397.45 g/mol
LogP3.61
Rot. Bonds1

About (3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one

(3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one (PubChem CID 100974618) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is (3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one.

Molecular Properties

Compound Name(3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one
PubChem CID100974618
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name(3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one
SMILESCOc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H]1OC(=S)O[C@@H]1C(C)(C)O2
InChIInChI=1S/C21H19NO5S/c1-21(2)19-18(25-20(28)26-19)15-13(27-21)9-12(24-4)14-16(15)22(3)11-8-6-5-7-10(11)17(14)23/h5-9,18-19H,1-4H3/t18-,19-/m0/s1
InChIKeyQTTAVKHLRMVESW-OALUTQOASA-N
XLogP3.61
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one with MolForge

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Related Compounds

1,2-dihydroxy-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
CID 21125486
(1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
CID 100974610
[(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate
CID 10839201
5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 22064527
5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 22064540
(5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 70029171
[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate
CID 20684516
[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate
CID 10697005
[(5R,6R)-6-formyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,9,11,15,17,19,21-octaen-5-yl] formate
CID 45267921
(20R,24R)-15-methoxy-19,19-dimethyl-18,21,23-trioxa-2-azahexacyclo[12.11.0.03,12.04,9.017,25.020,24]pentacosa-1(25),3(12),4,6,8,10,14,16-octaene-13,22-dione
CID 11625865
[(5S,6S)-11-methoxy-2,7,7-trimethyl-6-(4-methylphenyl)sulfonyloxy-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] 4-methylbenzenesulfonate
CID 87798198
(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate
CID 22064511

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one?
The IUPAC name of (3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one (CID 100974618) is (3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one.
What is the SMILES notation for (3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one?
The canonical SMILES for (3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one is COc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H]1OC(=S)O[C@@H]1C(C)(C)O2.
What is the InChIKey of (3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one?
The InChIKey is QTTAVKHLRMVESW-OALUTQOASA-N. The full InChI is InChI=1S/C21H19NO5S/c1-21(2)19-18(25-20(28)26-19)15-13(27-21)9-12(24-4)14-16(15)22(3)11-8-6-5-7-10(11)17(14)23/h5-9,18-19H,1-4H3/t18-,19-/m0/s1.
What are the key properties of (3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one?
(3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one has a molecular weight of 397.45 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one is sourced from PubChem (CID 100974618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).