2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde

C53H56N2O10 — CID 162959796

About 2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde

2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde (PubChem CID 162959796) has the molecular formula C53H56N2O10 and a molecular weight of 881.03 g/mol. Its IUPAC name is 2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde
• PubChem CID: 162959796
• Molecular Formula: C53H56N2O10
• Molecular Weight: 881.03 g/mol
• Exact Mass: 880.39
• IUPAC Name: 2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde
• SMILES: CCNCOc1cc(OC)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC[C@@H](CO)[C@]2(c3ccccc3)C[C@@H]3C=c5ccccc5=C(CC=O)[C@@H]3C2)c1)CO4
• InChI: InChI=1S/C53H56N2O10/c1-4-54-28-65-43-22-41(61-2)36-14-15-37-46-40(55-52(60)49(43)48(36)46)21-42-47(37)50(58)39(27-64-42)30-19-44(62-3)51(59)45(20-30)63-26-33(25-57)53(32-11-6-5-7-12-32)23-31-18-29-10-8-9-13-34(29)35(16-17-56)38(31)24-53/h5-13,17-22,31,33,38-39,50,52,54-55,57-60H,4,14-16,23-28H2,1-3H3/t31-,33+,38+,39-,50-,52+,53+/m0/s1
• InChIKey: PJNNQDCCWYFMPU-FIDGWESCSA-N
• XLogP: 5.93
• TPSA: 168.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	881.03
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde?

The IUPAC name of 2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde (CID 162959796) is 2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde.

What is the SMILES notation for 2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde?

The canonical SMILES for 2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde is CCNCOc1cc(OC)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC[C@@H](CO)[C@]2(c3ccccc3)C[C@@H]3C=c5ccccc5=C(CC=O)[C@@H]3C2)c1)CO4.

What is the InChIKey of 2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde?

The InChIKey is PJNNQDCCWYFMPU-FIDGWESCSA-N. The full InChI is InChI=1S/C53H56N2O10/c1-4-54-28-65-43-22-41(61-2)36-14-15-37-46-40(55-52(60)49(43)48(36)46)21-42-47(37)50(58)39(27-64-42)30-19-44(62-3)51(59)45(20-30)63-26-33(25-57)53(32-11-6-5-7-12-32)23-31-18-29-10-8-9-13-34(29)35(16-17-56)38(31)24-53/h5-13,17-22,31,33,38-39,50,52,54-55,57-60H,4,14-16,23-28H2,1-3H3/t31-,33+,38+,39-,50-,52+,53+/m0/s1.

What are the key properties of 2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde?

2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde has a molecular weight of 881.03 g/mol, XLogP of 5.93, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3aR,9aR)-2-[(2R)-1-[5-[(3S,4R,11R)-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]-2-phenyl-1,3,3a,9a-tetrahydrocyclopenta[b]naphthalen-4-yl]acetaldehyde is sourced from PubChem (CID 162959796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).