30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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

C63H73N3O9S2 — CID 163098197

IUPAC30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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
SMILESNC(N)c1cc2c3cc1CSSCC14CCC(CC(CC(O)CO)C5CCC(CO)c6ccccc6C5)C(C=CC(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC(=O)c3cc[nH]c3CC#C2)(CC1O)C4
InChIInChI=1S/C63H73N3O9S2/c64-61(65)52-29-42-5-3-7-55-50(18-22-66-55)58(73)31-53-51(42)30-45(52)35-76-77-37-63-20-16-46(27-44(28-48(70)34-68)40-11-12-43(33-67)49-6-2-1-4-41(49)26-40)62(36-63,32-60(63)74)21-17-47(69)13-8-38-10-15-57(72)59(25-38)75-23-19-39-9-14-56(71)54(53)24-39/h1-2,4,6,9-10,14-15,17-18,21-22,24-25,29-30,40,43-44,46,48,53,60-61,66-68,70-72,74H,7-8,11-13,16,19-20,23,26-28,31-37,64-65H2
InChIKeyRSGXBSVGSMNDES-UHFFFAOYSA-N
MW1080.42 g/mol
LogP9.24
Rot. Bonds8

About 30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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

30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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 163098197) has the molecular formula C63H73N3O9S2 and a molecular weight of 1080.42 g/mol. Its IUPAC name is 30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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 Name30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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 CID163098197
Molecular FormulaC63H73N3O9S2
Molecular Weight1080.42 g/mol
Exact Mass1079.48
IUPAC Name30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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
SMILESNC(N)c1cc2c3cc1CSSCC14CCC(CC(CC(O)CO)C5CCC(CO)c6ccccc6C5)C(C=CC(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC(=O)c3cc[nH]c3CC#C2)(CC1O)C4
InChIInChI=1S/C63H73N3O9S2/c64-61(65)52-29-42-5-3-7-55-50(18-22-66-55)58(73)31-53-51(42)30-45(52)35-76-77-37-63-20-16-46(27-44(28-48(70)34-68)40-11-12-43(33-67)49-6-2-1-4-41(49)26-40)62(36-63,32-60(63)74)21-17-47(69)13-8-38-10-15-57(72)59(25-38)75-23-19-39-9-14-56(71)54(53)24-39/h1-2,4,6,9-10,14-15,17-18,21-22,24-25,29-30,40,43-44,46,48,53,60-61,66-68,70-72,74H,7-8,11-13,16,19-20,23,26-28,31-37,64-65H2
InChIKeyRSGXBSVGSMNDES-UHFFFAOYSA-N
XLogP9.24
TPSA232.58 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001080.42
LogP ≤ 59.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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 30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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 30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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 30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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 163098197) is 30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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 30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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 30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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 NC(N)c1cc2c3cc1CSSCC14CCC(CC(CC(O)CO)C5CCC(CO)c6ccccc6C5)C(C=CC(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC(=O)c3cc[nH]c3CC#C2)(CC1O)C4.
What is the InChIKey of 30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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 RSGXBSVGSMNDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H73N3O9S2/c64-61(65)52-29-42-5-3-7-55-50(18-22-66-55)58(73)31-53-51(42)30-45(52)35-76-77-37-63-20-16-46(27-44(28-48(70)34-68)40-11-12-43(33-67)49-6-2-1-4-41(49)26-40)62(36-63,32-60(63)74)21-17-47(69)13-8-38-10-15-57(72)59(25-38)75-23-19-39-9-14-56(71)54(53)24-39/h1-2,4,6,9-10,14-15,17-18,21-22,24-25,29-30,40,43-44,46,48,53,60-61,66-68,70-72,74H,7-8,11-13,16,19-20,23,26-28,31-37,64-65H2.
What are the key properties of 30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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?
30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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 1080.42 g/mol, XLogP of 9.24, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-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 163098197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).