1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione

C55H63N3O11 — CID 162976989

About 1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione

1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione (PubChem CID 162976989) has the molecular formula C55H63N3O11 and a molecular weight of 942.12 g/mol. Its IUPAC name is 1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione
• PubChem CID: 162976989
• Molecular Formula: C55H63N3O11
• Molecular Weight: 942.12 g/mol
• Exact Mass: 941.45
• IUPAC Name: 1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione
• SMILES: CCNCOc1cc(OC)c2c3c1C(O)Nc1cc4c(c(c1-3)CC2)C(O)C(c1cc(OC)c(O)c(OCC(CO)C23CC(CN5C(=O)C=CC5=O)C5(CCCC5)CC2CCc2ccccc23)c1)CO4
• InChI: InChI=1S/C55H63N3O11/c1-4-56-29-69-42-22-40(65-2)35-13-14-36-47-39(57-53(64)50(42)49(35)47)21-41-48(36)51(62)37(28-68-41)31-19-43(66-3)52(63)44(20-31)67-27-34(26-59)55-24-33(25-58-45(60)15-16-46(58)61)54(17-7-8-18-54)23-32(55)12-11-30-9-5-6-10-38(30)55/h5-6,9-10,15-16,19-22,32-34,37,51,53,56-57,59,62-64H,4,7-8,11-14,17-18,23-29H2,1-3H3
• InChIKey: MCXPQYAAVAQXEE-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 188.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	942.12
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione?

The IUPAC name of 1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione (CID 162976989) is 1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione is CCNCOc1cc(OC)c2c3c1C(O)Nc1cc4c(c(c1-3)CC2)C(O)C(c1cc(OC)c(O)c(OCC(CO)C23CC(CN5C(=O)C=CC5=O)C5(CCCC5)CC2CCc2ccccc23)c1)CO4.

What is the InChIKey of 1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione?

The InChIKey is MCXPQYAAVAQXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63N3O11/c1-4-56-29-69-42-22-40(65-2)35-13-14-36-47-39(57-53(64)50(42)49(35)47)21-41-48(36)51(62)37(28-68-41)31-19-43(66-3)52(63)44(20-31)67-27-34(26-59)55-24-33(25-58-45(60)15-16-46(58)61)54(17-7-8-18-54)23-32(55)12-11-30-9-5-6-10-38(30)55/h5-6,9-10,15-16,19-22,32-34,37,51,53,56-57,59,62-64H,4,7-8,11-14,17-18,23-29H2,1-3H3.

What are the key properties of 1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione?

1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione has a molecular weight of 942.12 g/mol, XLogP of 7.13, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4a-[1-[5-[13-(ethylaminomethoxy)-3,11-dihydroxy-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12,14,16(20)-hexaen-4-yl]-2-hydroxy-3-methoxyphenoxy]-3-hydroxypropan-2-yl]spiro[1,3,4,9,10,10a-hexahydrophenanthrene-2,1'-cyclopentane]-3-yl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 162976989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).