(13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine

C37H45NO5 — CID 44567548

IUPAC(13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
SMILESCOc1ccc2c(c1OC)[C@@H](CC1=C[C@H]3[C@H](C(C)C)CC[C@](C)(OC)[C@H]3CC1)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIInChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29-,30+,37-/m0/s1
InChIKeyRDACIPRKFVDYFL-NXNPEKAUSA-N
MW583.77 g/mol
LogP8.56
Rot. Bonds6

About (13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine

(13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine (PubChem CID 44567548) has the molecular formula C37H45NO5 and a molecular weight of 583.77 g/mol. Its IUPAC name is (13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine.

Molecular Properties

Compound Name(13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
PubChem CID44567548
Molecular FormulaC37H45NO5
Molecular Weight583.77 g/mol
Exact Mass583.33
IUPAC Name(13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
SMILESCOc1ccc2c(c1OC)[C@@H](CC1=C[C@H]3[C@H](C(C)C)CC[C@](C)(OC)[C@H]3CC1)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIInChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29-,30+,37-/m0/s1
InChIKeyRDACIPRKFVDYFL-NXNPEKAUSA-N
XLogP8.56
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
The IUPAC name of (13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine (CID 44567548) is (13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine.
What is the SMILES notation for (13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
The canonical SMILES for (13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine is COc1ccc2c(c1OC)[C@@H](CC1=C[C@H]3[C@H](C(C)C)CC[C@](C)(OC)[C@H]3CC1)N(C)c1c-2ccc2cc3c(cc12)OCO3.
What is the InChIKey of (13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
The InChIKey is RDACIPRKFVDYFL-NXNPEKAUSA-N. The full InChI is InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29-,30+,37-/m0/s1.
What are the key properties of (13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
(13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine has a molecular weight of 583.77 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine is sourced from PubChem (CID 44567548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).