(4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

C45H58N4O6 — CID 163141813

IUPAC(4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
SMILESCOc1cc2c(cc1O)[C@H](CC[C@H](O)CCc1cc(N)ncc1CC1=CCN=C1)C#C[C@H]([C@H](O)CC[C@H]1CC[C@H]3[C@H](CN[C@@H]4CC(=O)CC[C@H]34)C1)C(=O)CC2
InChIInChI=1S/C45H58N4O6/c1-55-44-20-31-7-15-42(53)38(41(52)14-3-27-2-11-36-33(18-27)26-48-40-22-35(51)10-13-37(36)40)12-6-29(39(31)23-43(44)54)4-8-34(50)9-5-30-21-45(46)49-25-32(30)19-28-16-17-47-24-28/h16,20-21,23-25,27,29,33-34,36-38,40-41,48,50,52,54H,2-5,7-11,13-15,17-19,22,26H2,1H3,(H2,46,49)/t27-,29-,33+,34+,36+,37-,38-,40-,41-/m1/s1
InChIKeyKBEZAPZGSPYKET-QBOKUJASSA-N
MW750.98 g/mol
LogP5.44
Rot. Bonds13

About (4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

(4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (PubChem CID 163141813) has the molecular formula C45H58N4O6 and a molecular weight of 750.98 g/mol. Its IUPAC name is (4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one.

Molecular Properties

Compound Name(4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
PubChem CID163141813
Molecular FormulaC45H58N4O6
Molecular Weight750.98 g/mol
Exact Mass750.44
IUPAC Name(4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
SMILESCOc1cc2c(cc1O)[C@H](CC[C@H](O)CCc1cc(N)ncc1CC1=CCN=C1)C#C[C@H]([C@H](O)CC[C@H]1CC[C@H]3[C@H](CN[C@@H]4CC(=O)CC[C@H]34)C1)C(=O)CC2
InChIInChI=1S/C45H58N4O6/c1-55-44-20-31-7-15-42(53)38(41(52)14-3-27-2-11-36-33(18-27)26-48-40-22-35(51)10-13-37(36)40)12-6-29(39(31)23-43(44)54)4-8-34(50)9-5-30-21-45(46)49-25-32(30)19-28-16-17-47-24-28/h16,20-21,23-25,27,29,33-34,36-38,40-41,48,50,52,54H,2-5,7-11,13-15,17-19,22,26H2,1H3,(H2,46,49)/t27-,29-,33+,34+,36+,37-,38-,40-,41-/m1/s1
InChIKeyKBEZAPZGSPYKET-QBOKUJASSA-N
XLogP5.44
TPSA167.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.98
LogP ≤ 55.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?
The IUPAC name of (4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (CID 163141813) is (4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one.
What is the SMILES notation for (4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?
The canonical SMILES for (4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is COc1cc2c(cc1O)[C@H](CC[C@H](O)CCc1cc(N)ncc1CC1=CCN=C1)C#C[C@H]([C@H](O)CC[C@H]1CC[C@H]3[C@H](CN[C@@H]4CC(=O)CC[C@H]34)C1)C(=O)CC2.
What is the InChIKey of (4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?
The InChIKey is KBEZAPZGSPYKET-QBOKUJASSA-N. The full InChI is InChI=1S/C45H58N4O6/c1-55-44-20-31-7-15-42(53)38(41(52)14-3-27-2-11-36-33(18-27)26-48-40-22-35(51)10-13-37(36)40)12-6-29(39(31)23-43(44)54)4-8-34(50)9-5-30-21-45(46)49-25-32(30)19-28-16-17-47-24-28/h16,20-21,23-25,27,29,33-34,36-38,40-41,48,50,52,54H,2-5,7-11,13-15,17-19,22,26H2,1H3,(H2,46,49)/t27-,29-,33+,34+,36+,37-,38-,40-,41-/m1/s1.
What are the key properties of (4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?
(4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one has a molecular weight of 750.98 g/mol, XLogP of 5.44, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,8R,10aS,10bR)-8-[(3R)-3-[(8R,11R)-11-[(3S)-5-[2-amino-5-(2H-pyrrol-4-ylmethyl)-4-pyridinyl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-3-hydroxypropyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is sourced from PubChem (CID 163141813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).