(13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate

C95H104N4O11 — CID 158620561

About (13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate

(13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate (PubChem CID 158620561) has the molecular formula C95H104N4O11 and a molecular weight of 1477.89 g/mol. Its IUPAC name is (13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: (13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate
• PubChem CID: 158620561
• Molecular Formula: C95H104N4O11
• Molecular Weight: 1477.89 g/mol
• Exact Mass: 1476.77
• IUPAC Name: (13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate
• SMILES: COc1cc2c3c(c4ccc(C)cc4c2cc1C)CN(C(=O)OC(C)(C)C)[C@H](CO)C3.COc1cc2c3c(c4ccc(C)cc4c2cc1C)CN1C(=O)CC(O)[C@@H]1C3.COc1cc2c3c(c4ccc(C)cc4c2cc1C)CN1CC[C@@H](O)[C@@H]1C3.COc1cc2c3c(c4ccc(C)cc4c2cc1C)CN1CC[C@H](O)[C@@H]1C3
• InChI: InChI=1S/C26H31NO4.C23H23NO3.2C23H25NO2/c1-15-7-8-18-19(9-15)20-10-16(2)24(30-6)12-22(20)21-11-17(14-28)27(13-23(18)21)25(29)31-26(3,4)5;1-12-4-5-14-15(6-12)16-7-13(2)22(27-3)9-18(16)17-8-20-21(25)10-23(26)24(20)11-19(14)17;2*1-13-4-5-15-16(8-13)17-9-14(2)23(26-3)11-19(17)18-10-21-22(25)6-7-24(21)12-20(15)18/h7-10,12,17,28H,11,13-14H2,1-6H3;4-7,9,20-21,25H,8,10-11H2,1-3H3;2*4-5,8-9,11,21-22,25H,6-7,10,12H2,1-3H3/t17-;20-,21?;21-,22+;21-,22-/m0000/s1
• InChIKey: HXYBJWAXYGNJIF-MKAFYQKUSA-N
• XLogP: 17.13
• TPSA: 174.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.89
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate?

The IUPAC name of (13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate (CID 158620561) is (13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate.

What is the SMILES notation for (13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate?

The canonical SMILES for (13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate is COc1cc2c3c(c4ccc(C)cc4c2cc1C)CN(C(=O)OC(C)(C)C)[C@H](CO)C3.COc1cc2c3c(c4ccc(C)cc4c2cc1C)CN1C(=O)CC(O)[C@@H]1C3.COc1cc2c3c(c4ccc(C)cc4c2cc1C)CN1CC[C@@H](O)[C@@H]1C3.COc1cc2c3c(c4ccc(C)cc4c2cc1C)CN1CC[C@H](O)[C@@H]1C3.

What is the InChIKey of (13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate?

The InChIKey is HXYBJWAXYGNJIF-MKAFYQKUSA-N. The full InChI is InChI=1S/C26H31NO4.C23H23NO3.2C23H25NO2/c1-15-7-8-18-19(9-15)20-10-16(2)24(30-6)12-22(20)21-11-17(14-28)27(13-23(18)21)25(29)31-26(3,4)5;1-12-4-5-14-15(6-12)16-7-13(2)22(27-3)9-18(16)17-8-20-21(25)10-23(26)24(20)11-19(14)17;2*1-13-4-5-15-16(8-13)17-9-14(2)23(26-3)11-19(17)18-10-21-22(25)6-7-24(21)12-20(15)18/h7-10,12,17,28H,11,13-14H2,1-6H3;4-7,9,20-21,25H,8,10-11H2,1-3H3;2*4-5,8-9,11,21-22,25H,6-7,10,12H2,1-3H3/t17-;20-,21?;21-,22+;21-,22-/m0000/s1.

What are the key properties of (13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate?

(13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate has a molecular weight of 1477.89 g/mol, XLogP of 17.13, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (13aS)-13-hydroxy-2-methoxy-3,6-dimethyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one;(13S,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;(13R,13aS)-2-methoxy-3,6-dimethyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-13-ol;tert-butyl (3S)-3-(hydroxymethyl)-6-methoxy-7,10-dimethyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine-2-carboxylate is sourced from PubChem (CID 158620561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).