(3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol

C44H52N2O9 — CID 162837299

About (3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol

(3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol (PubChem CID 162837299) has the molecular formula C44H52N2O9 and a molecular weight of 752.90 g/mol. Its IUPAC name is (3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol.

Molecular Properties

• Compound Name: (3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol
• PubChem CID: 162837299
• Molecular Formula: C44H52N2O9
• Molecular Weight: 752.90 g/mol
• Exact Mass: 752.37
• IUPAC Name: (3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol
• 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)C2(c3ccccc3)CCCCC2)c1)CO4
• InChI: InChI=1S/C44H52N2O9/c1-4-45-24-55-34-20-32(51-2)28-13-14-29-37-31(46-43(50)40(34)39(28)37)19-33-38(29)41(48)30(23-54-33)25-17-35(52-3)42(49)36(18-25)53-22-27(21-47)44(15-9-6-10-16-44)26-11-7-5-8-12-26/h5,7-8,11-12,17-20,27,30,41,43,45-50H,4,6,9-10,13-16,21-24H2,1-3H3/t27-,30-,41-,43-/m0/s1
• InChIKey: WOHWYPXTKIFLKP-MXRNECNHSA-N
• XLogP: 6.64
• TPSA: 151.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	752.90
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 (3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol?

The IUPAC name of (3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol (CID 162837299) is (3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol.

What is the SMILES notation for (3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol?

The canonical SMILES for (3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol 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)C2(c3ccccc3)CCCCC2)c1)CO4.

What is the InChIKey of (3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol?

The InChIKey is WOHWYPXTKIFLKP-MXRNECNHSA-N. The full InChI is InChI=1S/C44H52N2O9/c1-4-45-24-55-34-20-32(51-2)28-13-14-29-37-31(46-43(50)40(34)39(28)37)19-33-38(29)41(48)30(23-54-33)25-17-35(52-3)42(49)36(18-25)53-22-27(21-47)44(15-9-6-10-16-44)26-11-7-5-8-12-26/h5,7-8,11-12,17-20,27,30,41,43,45-50H,4,6,9-10,13-16,21-24H2,1-3H3/t27-,30-,41-,43-/m0/s1.

What are the key properties of (3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol?

(3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol has a molecular weight of 752.90 g/mol, XLogP of 6.64, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,11S)-13-(ethylaminomethoxy)-4-[4-hydroxy-3-[(2S)-3-hydroxy-2-(1-phenylcyclohexyl)propoxy]-5-methoxyphenyl]-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)-hexaene-3,11-diol is sourced from PubChem (CID 162837299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).