(13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol

C24H27NO4 — CID 46187365

IUPAC(13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol
SMILESCCOc1cc2c3c(c4ccc(O)cc4c2cc1OCC)[C@H](O)[C@@H]1CCCN1C3
InChIInChI=1S/C24H27NO4/c1-3-28-21-11-17-16-10-14(26)7-8-15(16)23-19(18(17)12-22(21)29-4-2)13-25-9-5-6-20(25)24(23)27/h7-8,10-12,20,24,26-27H,3-6,9,13H2,1-2H3/t20-,24+/m0/s1
InChIKeyQPVURBGIVVOVFI-GBXCKJPGSA-N
MW393.48 g/mol
LogP4.51
Rot. Bonds4

About (13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol

(13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol (PubChem CID 46187365) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol.

Molecular Properties

Compound Name(13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol
PubChem CID46187365
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol
SMILESCCOc1cc2c3c(c4ccc(O)cc4c2cc1OCC)[C@H](O)[C@@H]1CCCN1C3
InChIInChI=1S/C24H27NO4/c1-3-28-21-11-17-16-10-14(26)7-8-15(16)23-19(18(17)12-22(21)29-4-2)13-25-9-5-6-20(25)24(23)27/h7-8,10-12,20,24,26-27H,3-6,9,13H2,1-2H3/t20-,24+/m0/s1
InChIKeyQPVURBGIVVOVFI-GBXCKJPGSA-N
XLogP4.51
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol?
The IUPAC name of (13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol (CID 46187365) is (13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol.
What is the SMILES notation for (13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol?
The canonical SMILES for (13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol is CCOc1cc2c3c(c4ccc(O)cc4c2cc1OCC)[C@H](O)[C@@H]1CCCN1C3.
What is the InChIKey of (13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol?
The InChIKey is QPVURBGIVVOVFI-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H27NO4/c1-3-28-21-11-17-16-10-14(26)7-8-15(16)23-19(18(17)12-22(21)29-4-2)13-25-9-5-6-20(25)24(23)27/h7-8,10-12,20,24,26-27H,3-6,9,13H2,1-2H3/t20-,24+/m0/s1.
What are the key properties of (13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol?
(13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol has a molecular weight of 393.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS,14S)-6,7-diethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol is sourced from PubChem (CID 46187365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).