(3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione

C61H70N4O11 — CID 162826086

About (3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione

(3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione (PubChem CID 162826086) has the molecular formula C61H70N4O11 and a molecular weight of 1035.25 g/mol. Its IUPAC name is (3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione.

Molecular Properties

• Compound Name: (3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione
• PubChem CID: 162826086
• Molecular Formula: C61H70N4O11
• Molecular Weight: 1035.25 g/mol
• Exact Mass: 1034.50
• IUPAC Name: (3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione
• SMILES: COc1cc2c(cc1O)C1=C[C@H]3C[C@]4(CC[C@@](Cn5ccc6[nH]ccc65)(NC[C@H](C)O)C4)[C@H]4C[C@@H](O)CC[C@@H]4[C@@H]3[C@H]2CC(=O)C[C@@H]([C@H](O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
• InChI: InChI=1S/C61H70N4O11/c1-35(67)32-63-61(34-65-20-16-49-50(65)15-19-62-49)18-17-60(33-61)31-37-25-46-43-29-53(72)54(74-2)30-44(43)45(58(37)42-13-12-38(68)27-47(42)60)26-39(69)28-56(52(71)23-36-11-14-51(70)55(24-36)75-22-21-66)76-57(73)10-6-4-8-41-40-7-3-5-9-48(40)64-59(41)46/h3,5,7,9,11,14-16,19-20,24-25,29-30,35,37-38,42,45,47,52,56,58,62-64,66-68,70-72H,8,10,12-13,17-18,21-23,26-28,31-34H2,1-2H3/t35-,37-,38-,42-,45-,47-,52+,56-,58+,60-,61+/m0/s1
• InChIKey: BDPHOAKWVGOBDR-QECIZZLISA-N
• XLogP: 7.58
• TPSA: 231.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1035.25
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione?

The IUPAC name of (3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione (CID 162826086) is (3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione.

What is the SMILES notation for (3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione?

The canonical SMILES for (3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione is COc1cc2c(cc1O)C1=C[C@H]3C[C@]4(CC[C@@](Cn5ccc6[nH]ccc65)(NC[C@H](C)O)C4)[C@H]4C[C@@H](O)CC[C@@H]4[C@@H]3[C@H]2CC(=O)C[C@@H]([C@H](O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21.

What is the InChIKey of (3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione?

The InChIKey is BDPHOAKWVGOBDR-QECIZZLISA-N. The full InChI is InChI=1S/C61H70N4O11/c1-35(67)32-63-61(34-65-20-16-49-50(65)15-19-62-49)18-17-60(33-61)31-37-25-46-43-29-53(72)54(74-2)30-44(43)45(58(37)42-13-12-38(68)27-47(42)60)26-39(69)28-56(52(71)23-36-11-14-51(70)55(24-36)75-22-21-66)76-57(73)10-6-4-8-41-40-7-3-5-9-48(40)64-59(41)46/h3,5,7,9,11,14-16,19-20,24-25,29-30,35,37-38,42,45,47,52,56,58,62-64,66-68,70-72H,8,10,12-13,17-18,21-23,26-28,31-34H2,1-2H3/t35-,37-,38-,42-,45-,47-,52+,56-,58+,60-,61+/m0/s1.

What are the key properties of (3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione?

(3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione has a molecular weight of 1035.25 g/mol, XLogP of 7.58, 12 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,17S,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxy-3'-(1H-pyrrolo[3,2-b]pyrrol-4-ylmethyl)spiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,1'-cyclopentane]-15,19-dione is sourced from PubChem (CID 162826086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).