(3'R,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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

C54H64N2O10 — CID 162882123

About (3'R,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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 162882123) has the molecular formula C54H64N2O10 and a molecular weight of 901.11 g/mol. Its IUPAC name is (3'R,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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: 162882123
• Molecular Formula: C54H64N2O10
• Molecular Weight: 901.11 g/mol
• Exact Mass: 900.46
• IUPAC Name: (3'R,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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@@H](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](CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
• InChI: InChI=1S/C54H64N2O10/c1-31(58)30-55-34-17-18-54(29-34)28-33-22-44-41-26-48(62)49(64-2)27-42(41)43(52(33)40-15-13-35(59)25-45(40)54)24-36(60)23-37(14-11-32-12-16-47(61)50(21-32)65-20-19-57)66-51(63)10-6-4-8-39-38-7-3-5-9-46(38)56-53(39)44/h3,5,7,9,12,16,21-22,26-27,31,33-35,37,40,43,45,52,55-59,61-62H,8,10-11,13-15,17-20,23-25,28-30H2,1-2H3/t31-,33-,34+,35-,37+,40-,43-,45-,52+,54-/m0/s1
• InChIKey: SFTGLGBESSCMKC-MKUCXTQRSA-N
• XLogP: 7.25
• TPSA: 190.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	901.11
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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 162882123) is (3'R,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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@@H](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](CCc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21.

What is the InChIKey of (3'R,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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 SFTGLGBESSCMKC-MKUCXTQRSA-N. The full InChI is InChI=1S/C54H64N2O10/c1-31(58)30-55-34-17-18-54(29-34)28-33-22-44-41-26-48(62)49(64-2)27-42(41)43(52(33)40-15-13-35(59)25-45(40)54)24-36(60)23-37(14-11-32-12-16-47(61)50(21-32)65-20-19-57)66-51(63)10-6-4-8-39-38-7-3-5-9-46(38)56-53(39)44/h3,5,7,9,12,16,21-22,26-27,31,33-35,37,40,43,45,52,55-59,61-62H,8,10-11,13-15,17-20,23-25,28-30H2,1-2H3/t31-,33-,34+,35-,37+,40-,43-,45-,52+,54-/m0/s1.

What are the key properties of (3'R,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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 901.11 g/mol, XLogP of 7.25, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,17R,21R,22R,23R,26S,28S,29S,31S)-26,35-dihydroxy-17-[2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-3'-[[(2S)-2-hydroxypropyl]amino]-36-methoxyspiro[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 162882123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).