(1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione

C61H71N3O9S2 — CID 162890916

About (1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione

(1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione (PubChem CID 162890916) has the molecular formula C61H71N3O9S2 and a molecular weight of 1054.38 g/mol. Its IUPAC name is (1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione.

Molecular Properties

• Compound Name: (1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione
• PubChem CID: 162890916
• Molecular Formula: C61H71N3O9S2
• Molecular Weight: 1054.38 g/mol
• Exact Mass: 1053.46
• IUPAC Name: (1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione
• SMILES: NC(N)c1cc2c3cc1CSSC[C@@H]1C[C@](CC[C@H](C[C@H](O)CO)[C@@H]4CC[C@H](CO)c5ccccc5C4)(/C=C\C(=O)CCc4ccc(O)c(c4)OCCc4ccc(O)c(c4)[C@@H]3CC(=O)c3cc[nH]c3CC#C2)C[C@H]1O
• InChI: InChI=1S/C61H71N3O9S2/c62-60(63)51-28-42-5-3-7-54-49(18-22-64-54)57(71)30-52-50(42)29-44(51)35-74-75-36-45-31-61(32-58(45)72,20-16-40(27-47(68)34-66)39-11-12-43(33-65)48-6-2-1-4-41(48)26-39)21-17-46(67)13-8-37-10-15-56(70)59(25-37)73-23-19-38-9-14-55(69)53(52)24-38/h1-2,4,6,9-10,14-15,17-18,21-22,24-25,28-29,39-40,43,45,47,52,58,60,64-66,68-70,72H,7-8,11-13,16,19-20,23,26-27,30-36,62-63H2/b21-17-/t39-,40-,43-,45+,47+,52-,58-,61+/m1/s1
• InChIKey: VZIYMAXDTQGRPN-ZPGHCNQOSA-N
• XLogP: 8.85
• TPSA: 232.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1054.38
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione?

The IUPAC name of (1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione (CID 162890916) is (1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione.

What is the SMILES notation for (1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione?

The canonical SMILES for (1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione is NC(N)c1cc2c3cc1CSSC[C@@H]1C[C@](CC[C@H](C[C@H](O)CO)[C@@H]4CC[C@H](CO)c5ccccc5C4)(/C=C\C(=O)CCc4ccc(O)c(c4)OCCc4ccc(O)c(c4)[C@@H]3CC(=O)c3cc[nH]c3CC#C2)C[C@H]1O.

What is the InChIKey of (1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione?

The InChIKey is VZIYMAXDTQGRPN-ZPGHCNQOSA-N. The full InChI is InChI=1S/C61H71N3O9S2/c62-60(63)51-28-42-5-3-7-54-49(18-22-64-54)57(71)30-52-50(42)29-44(51)35-74-75-36-45-31-61(32-58(45)72,20-16-40(27-47(68)34-66)39-11-12-43(33-65)48-6-2-1-4-41(48)26-39)21-17-46(67)13-8-37-10-15-56(70)59(25-37)73-23-19-38-9-14-55(69)53(52)24-38/h1-2,4,6,9-10,14-15,17-18,21-22,24-25,28-29,39-40,43,45,47,52,58,60,64-66,68-70,72H,7-8,11-13,16,19-20,23,26-27,30-36,62-63H2/b21-17-/t39-,40-,43-,45+,47+,52-,58-,61+/m1/s1.

What are the key properties of (1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione?

(1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione has a molecular weight of 1054.38 g/mol, XLogP of 8.85, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione is sourced from PubChem (CID 162890916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).