actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one

C31H35AcN3O9S — CID 59115846

About actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one

actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one (PubChem CID 59115846) has the molecular formula C31H35AcN3O9S and a molecular weight of 852.70 g/mol. Its IUPAC name is actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one.

Molecular Properties

• Compound Name: actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one
• PubChem CID: 59115846
• Molecular Formula: C31H35AcN3O9S
• Molecular Weight: 852.70 g/mol
• Exact Mass: 852.24
• IUPAC Name: actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one
• SMILES: [Ac].[C-]#[N+][C@H]1[C@@H]2Cc3cc(C)c(OC)c(OCOC)c3[C@@H](C3[C@@H]4SCC(O)C(=O)OC[C@H](c5c6c(c(C)c(O)c54)OCO6)N31)N2C
• InChI: InChI=1S/C31H35N3O9S.Ac/c1-13-7-15-8-16-30(32-3)34-17-9-40-31(37)18(35)10-44-29(21-20(17)28-26(42-12-43-28)14(2)24(21)36)23(34)22(33(16)4)19(15)27(25(13)39-6)41-11-38-5;/h7,16-18,22-23,29-30,35-36H,8-12H2,1-2,4-6H3;/t16-,17+,18?,22-,23?,29+,30+;/m0./s1
• InChIKey: UARNKWZIPSTTMX-YCAAQIQESA-N
• XLogP: 3.00
• TPSA: 123.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.70
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one?

The IUPAC name of actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one (CID 59115846) is actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one.

What is the SMILES notation for actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one?

The canonical SMILES for actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one is [Ac].[C-]#[N+][C@H]1[C@@H]2Cc3cc(C)c(OC)c(OCOC)c3[C@@H](C3[C@@H]4SCC(O)C(=O)OC[C@H](c5c6c(c(C)c(O)c54)OCO6)N31)N2C.

What is the InChIKey of actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one?

The InChIKey is UARNKWZIPSTTMX-YCAAQIQESA-N. The full InChI is InChI=1S/C31H35N3O9S.Ac/c1-13-7-15-8-16-30(32-3)34-17-9-40-31(37)18(35)10-44-29(21-20(17)28-26(42-12-43-28)14(2)24(21)36)23(34)22(33(16)4)19(15)27(25(13)39-6)41-11-38-5;/h7,16-18,22-23,29-30,35-36H,8-12H2,1-2,4-6H3;/t16-,17+,18?,22-,23?,29+,30+;/m0./s1.

What are the key properties of actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one?

actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one has a molecular weight of 852.70 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(1R,3S,11S,12S,14S)-22,26-dihydroxy-12-isocyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaen-27-one is sourced from PubChem (CID 59115846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).