(1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione

C51H60N4O6S2 — CID 162851288

IUPAC(1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione
SMILESCNCCCC[C@@H]1CC[C@]23CSSCc4cc5c(cc4C(N)N)C#CCc4[nH]ccc4C(=O)C[C@@H]5c4cc(ccc4O)CCOc4cc(ccc4O)CCC(=O)/C=C\[C@]1(C[C@H]2O)C3
InChIInChI=1S/C51H60N4O6S2/c1-54-20-3-2-6-36-14-18-51-30-50(36,28-48(51)60)19-15-37(56)11-8-32-10-13-45(58)47(24-32)61-22-17-33-9-12-44(57)42(23-33)41-27-46(59)38-16-21-55-43(38)7-4-5-34-25-40(49(52)53)35(26-39(34)41)29-62-63-31-51/h9-10,12-13,15-16,19,21,23-26,36,41,48-49,54-55,57-58,60H,2-3,6-8,11,14,17-18,20,22,27-31,52-53H2,1H3/b19-15-/t36-,41+,48-,50+,51+/m1/s1
InChIKeyPXEOIAVBWGUUPB-CRRAIYIJSA-N
MW889.20 g/mol
LogP8.16
Rot. Bonds6

About (1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione

(1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione (PubChem CID 162851288) has the molecular formula C51H60N4O6S2 and a molecular weight of 889.20 g/mol. Its IUPAC name is (1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione.

Molecular Properties

Compound Name(1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione
PubChem CID162851288
Molecular FormulaC51H60N4O6S2
Molecular Weight889.20 g/mol
Exact Mass888.40
IUPAC Name(1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione
SMILESCNCCCC[C@@H]1CC[C@]23CSSCc4cc5c(cc4C(N)N)C#CCc4[nH]ccc4C(=O)C[C@@H]5c4cc(ccc4O)CCOc4cc(ccc4O)CCC(=O)/C=C\[C@]1(C[C@H]2O)C3
InChIInChI=1S/C51H60N4O6S2/c1-54-20-3-2-6-36-14-18-51-30-50(36,28-48(51)60)19-15-37(56)11-8-32-10-13-45(58)47(24-32)61-22-17-33-9-12-44(57)42(23-33)41-27-46(59)38-16-21-55-43(38)7-4-5-34-25-40(49(52)53)35(26-39(34)41)29-62-63-31-51/h9-10,12-13,15-16,19,21,23-26,36,41,48-49,54-55,57-58,60H,2-3,6-8,11,14,17-18,20,22,27-31,52-53H2,1H3/b19-15-/t36-,41+,48-,50+,51+/m1/s1
InChIKeyPXEOIAVBWGUUPB-CRRAIYIJSA-N
XLogP8.16
TPSA183.92 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500889.20
LogP ≤ 58.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione?
The IUPAC name of (1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione (CID 162851288) is (1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione.
What is the SMILES notation for (1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione?
The canonical SMILES for (1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione is CNCCCC[C@@H]1CC[C@]23CSSCc4cc5c(cc4C(N)N)C#CCc4[nH]ccc4C(=O)C[C@@H]5c4cc(ccc4O)CCOc4cc(ccc4O)CCC(=O)/C=C\[C@]1(C[C@H]2O)C3.
What is the InChIKey of (1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione?
The InChIKey is PXEOIAVBWGUUPB-CRRAIYIJSA-N. The full InChI is InChI=1S/C51H60N4O6S2/c1-54-20-3-2-6-36-14-18-51-30-50(36,28-48(51)60)19-15-37(56)11-8-32-10-13-45(58)47(24-32)61-22-17-33-9-12-44(57)42(23-33)41-27-46(59)38-16-21-55-43(38)7-4-5-34-25-40(49(52)53)35(26-39(34)41)29-62-63-31-51/h9-10,12-13,15-16,19,21,23-26,36,41,48-49,54-55,57-58,60H,2-3,6-8,11,14,17-18,20,22,27-31,52-53H2,1H3/b19-15-/t36-,41+,48-,50+,51+/m1/s1.
What are the key properties of (1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione?
(1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione has a molecular weight of 889.20 g/mol, XLogP of 8.16, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18E,20S,21R,24R,45R)-30-(diaminomethyl)-3,11,45-trihydroxy-21-[4-(methylamino)butyl]-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione is sourced from PubChem (CID 162851288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).