[3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol

C25H29NO5 — CID 129175480

IUPAC[3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol
SMILESCOc1cc2c3c(c4cc(OC)c(CO)c(CO)c4c2cc1CO)CC1CCCN1C3
InChIInChI=1S/C25H29NO5/c1-30-23-8-17-18(6-14(23)11-27)25-19(9-24(31-2)21(12-28)22(25)13-29)16-7-15-4-3-5-26(15)10-20(16)17/h6,8-9,15,27-29H,3-5,7,10-13H2,1-2H3
InChIKeyVEHNUEHHQQICFK-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.01
Rot. Bonds5

About [3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol

[3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol (PubChem CID 129175480) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is [3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol.

Molecular Properties

Compound Name[3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol
PubChem CID129175480
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name[3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol
SMILESCOc1cc2c3c(c4cc(OC)c(CO)c(CO)c4c2cc1CO)CC1CCCN1C3
InChIInChI=1S/C25H29NO5/c1-30-23-8-17-18(6-14(23)11-27)25-19(9-24(31-2)21(12-28)22(25)13-29)16-7-15-4-3-5-26(15)10-20(16)17/h6,8-9,15,27-29H,3-5,7,10-13H2,1-2H3
InChIKeyVEHNUEHHQQICFK-UHFFFAOYSA-N
XLogP3.01
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(13aS)-3-amino-7-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol
CID 58399034
(13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol;[(13aR)-3,5-bis(hydroxymethyl)-2-methoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol;[(13aR)-6-(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanol
CID 161400684
(13aR)-2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 163021537
(13aR)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266023
(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266022
4,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-ol
CID 59452495
(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266018
(13aS)-6,7-dimethoxy-3-methyl-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 163852505
3,6-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol
CID 78090584
(13R,14aS)-3,6-bis(hydroxymethyl)-2-methoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-13-ol
CID 129175488
(14aR)-2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-ol
CID 118721768
4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one
CID 11089516

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol?
The IUPAC name of [3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol (CID 129175480) is [3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol.
What is the SMILES notation for [3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol?
The canonical SMILES for [3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol is COc1cc2c3c(c4cc(OC)c(CO)c(CO)c4c2cc1CO)CC1CCCN1C3.
What is the InChIKey of [3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol?
The InChIKey is VEHNUEHHQQICFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-30-23-8-17-18(6-14(23)11-27)25-19(9-24(31-2)21(12-28)22(25)13-29)16-7-15-4-3-5-26(15)10-20(16)17/h6,8-9,15,27-29H,3-5,7,10-13H2,1-2H3.
What are the key properties of [3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol?
[3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol has a molecular weight of 423.51 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(hydroxymethyl)-2,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl]methanol is sourced from PubChem (CID 129175480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).