(13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

C25H29NO5 — CID 163021537

IUPAC(13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCOc1cc2c3c(c4cc(OC)c(OC)c(OC)c4c2cc1OC)C[C@H]1CCCN1C3
InChIInChI=1S/C25H29NO5/c1-27-20-10-16-17(11-21(20)28-2)23-18(12-22(29-3)24(30-4)25(23)31-5)15-9-14-7-6-8-26(14)13-19(15)16/h10-12,14H,6-9,13H2,1-5H3/t14-/m1/s1
InChIKeyMBPWXIIJEVGZKP-CQSZACIVSA-N
MW423.51 g/mol
LogP4.56
Rot. Bonds5

About (13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

(13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (PubChem CID 163021537) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.

Molecular Properties

Compound Name(13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
PubChem CID163021537
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCOc1cc2c3c(c4cc(OC)c(OC)c(OC)c4c2cc1OC)C[C@H]1CCCN1C3
InChIInChI=1S/C25H29NO5/c1-27-20-10-16-17(11-21(20)28-2)23-18(12-22(29-3)24(30-4)25(23)31-5)15-9-14-7-6-8-26(14)13-19(15)16/h10-12,14H,6-9,13H2,1-5H3/t14-/m1/s1
InChIKeyMBPWXIIJEVGZKP-CQSZACIVSA-N
XLogP4.56
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The IUPAC name of (13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (CID 163021537) is (13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.
What is the SMILES notation for (13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The canonical SMILES for (13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is COc1cc2c3c(c4cc(OC)c(OC)c(OC)c4c2cc1OC)C[C@H]1CCCN1C3.
What is the InChIKey of (13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The InChIKey is MBPWXIIJEVGZKP-CQSZACIVSA-N. The full InChI is InChI=1S/C25H29NO5/c1-27-20-10-16-17(11-21(20)28-2)23-18(12-22(29-3)24(30-4)25(23)31-5)15-9-14-7-6-8-26(14)13-19(15)16/h10-12,14H,6-9,13H2,1-5H3/t14-/m1/s1.
What are the key properties of (13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
(13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine has a molecular weight of 423.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is sourced from PubChem (CID 163021537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).