(13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol

C72H81N3O12 — CID 161400684

About (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol

(13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol (PubChem CID 161400684) has the molecular formula C72H81N3O12 and a molecular weight of 1180.45 g/mol. Its IUPAC name is (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol.

Molecular Properties

• Compound Name: (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol
• PubChem CID: 161400684
• Molecular Formula: C72H81N3O12
• Molecular Weight: 1180.45 g/mol
• Exact Mass: 1179.58
• IUPAC Name: (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol
• SMILES: COc1cc2c3c(c4cc(OC)c(CO)cc4c2cc1CO)CN1CCC[C@@H]1C3.COc1cc2c3c(c4ccc(CO)c(CO)c4c2cc1CO)CN1CCC[C@@H]1C3.COc1cc2c3c(c4ccc(CO)cc4c2cc1CO)CN1CC[C@@H](O)C[C@@H]1C3
• InChI: InChI=1S/3C24H27NO4/c1-28-23-9-20-17(6-14(23)12-26)18-7-15(13-27)24(29-2)10-21(18)22-11-25-5-3-4-16(25)8-19(20)22;1-29-24-10-22-20(7-15(24)13-27)19-6-14(12-26)2-3-18(19)23-11-25-5-4-17(28)8-16(25)9-21(22)23;1-29-23-9-19-18-8-16-3-2-6-25(16)10-21(18)17-5-4-14(11-26)22(13-28)24(17)20(19)7-15(23)12-27/h6-7,9-10,16,26-27H,3-5,8,11-13H2,1-2H3;2-3,6-7,10,16-17,26-28H,4-5,8-9,11-13H2,1H3;4-5,7,9,16,26-28H,2-3,6,8,10-13H2,1H3/t16-;16-,17-;16-/m111/s1
• InChIKey: VUESYIRUTMVSMO-PRSFDAHJSA-N
• XLogP: 9.38
• TPSA: 208.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1180.45
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol?

The IUPAC name of (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol (CID 161400684) is (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol.

What is the SMILES notation for (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol?

The canonical SMILES for (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol is COc1cc2c3c(c4cc(OC)c(CO)cc4c2cc1CO)CN1CCC[C@@H]1C3.COc1cc2c3c(c4ccc(CO)c(CO)c4c2cc1CO)CN1CCC[C@@H]1C3.COc1cc2c3c(c4ccc(CO)cc4c2cc1CO)CN1CC[C@@H](O)C[C@@H]1C3.

What is the InChIKey of (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol?

The InChIKey is VUESYIRUTMVSMO-PRSFDAHJSA-N. The full InChI is InChI=1S/3C24H27NO4/c1-28-23-9-20-17(6-14(23)12-26)18-7-15(13-27)24(29-2)10-21(18)22-11-25-5-3-4-16(25)8-19(20)22;1-29-24-10-22-20(7-15(24)13-27)19-6-14(12-26)2-3-18(19)23-11-25-5-4-17(28)8-16(25)9-21(22)23;1-29-23-9-19-18-8-16-3-2-6-25(16)10-21(18)17-5-4-14(11-26)22(13-28)24(17)20(19)7-15(23)12-27/h6-7,9-10,16,26-27H,3-5,8,11-13H2,1-2H3;2-3,6-7,10,16-17,26-28H,4-5,8-9,11-13H2,1H3;4-5,7,9,16,26-28H,2-3,6,8,10-13H2,1H3/t16-;16-,17-;16-/m111/s1.

What are the key properties of (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol?

(13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol has a molecular weight of 1180.45 g/mol, XLogP of 9.38, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol is sourced from PubChem (CID 161400684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).