(4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

C43H51NO7 — CID 162825222

IUPAC(4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-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)c1ccc3cc(O)ccc3c1)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/C43H51NO7/c1-51-43-21-29-9-17-41(49)36(40(48)15-3-25-2-12-34-31(18-25)24-44-38-22-33(46)11-14-35(34)38)13-7-26(37(29)23-42(43)50)8-16-39(47)30-5-4-28-20-32(45)10-6-27(28)19-30/h4-6,10,19-21,23,25-26,31,34-36,38-40,44-45,47-48,50H,2-3,8-9,11-12,14-18,22,24H2,1H3/t25-,26-,31-,34+,35-,36+,38+,39-,40+/m0/s1
InChIKeyIEOFQTSSXQMGSH-OFZPSLMWSA-N
MW693.88 g/mol
LogP6.51
Rot. Bonds9

About (4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

(4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (PubChem CID 162825222) has the molecular formula C43H51NO7 and a molecular weight of 693.88 g/mol. Its IUPAC name is (4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one.

Molecular Properties

Compound Name(4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
PubChem CID162825222
Molecular FormulaC43H51NO7
Molecular Weight693.88 g/mol
Exact Mass693.37
IUPAC Name(4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-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)c1ccc3cc(O)ccc3c1)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/C43H51NO7/c1-51-43-21-29-9-17-41(49)36(40(48)15-3-25-2-12-34-31(18-25)24-44-38-22-33(46)11-14-35(34)38)13-7-26(37(29)23-42(43)50)8-16-39(47)30-5-4-28-20-32(45)10-6-27(28)19-30/h4-6,10,19-21,23,25-26,31,34-36,38-40,44-45,47-48,50H,2-3,8-9,11-12,14-18,22,24H2,1H3/t25-,26-,31-,34+,35-,36+,38+,39-,40+/m0/s1
InChIKeyIEOFQTSSXQMGSH-OFZPSLMWSA-N
XLogP6.51
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 56.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-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,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?
The IUPAC name of (4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (CID 162825222) is (4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-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,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?
The canonical SMILES for (4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-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)c1ccc3cc(O)ccc3c1)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,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?
The InChIKey is IEOFQTSSXQMGSH-OFZPSLMWSA-N. The full InChI is InChI=1S/C43H51NO7/c1-51-43-21-29-9-17-41(49)36(40(48)15-3-25-2-12-34-31(18-25)24-44-38-22-33(46)11-14-35(34)38)13-7-26(37(29)23-42(43)50)8-16-39(47)30-5-4-28-20-32(45)10-6-27(28)19-30/h4-6,10,19-21,23,25-26,31,34-36,38-40,44-45,47-48,50H,2-3,8-9,11-12,14-18,22,24H2,1H3/t25-,26-,31-,34+,35-,36+,38+,39-,40+/m0/s1.
What are the key properties of (4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?
(4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one has a molecular weight of 693.88 g/mol, XLogP of 6.51, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,8S,10aR,10bS)-8-[(3R)-3-hydroxy-3-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]propyl]-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is sourced from PubChem (CID 162825222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).