(3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate

C20H32N3O6P — CID 139050347

IUPAC(3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate
SMILESCN(C)P(=O)(N(C)C)N1Cc2cc3c(cc2[C@]2(CCO)C=C[C@@H](O)C[C@@H]12)OCO3.O
InChIInChI=1S/C20H30N3O5P.H2O/c1-21(2)29(26,22(3)4)23-12-14-9-17-18(28-13-27-17)11-16(14)20(7-8-24)6-5-15(25)10-19(20)23;/h5-6,9,11,15,19,24-25H,7-8,10,12-13H2,1-4H3;1H2/t15-,19-,20-;/m1./s1
InChIKeyBDPVKJBKHNPCQV-QLVJJBLOSA-N
MW441.47 g/mol
LogP0.95
Rot. Bonds5

About (3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate

(3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate (PubChem CID 139050347) has the molecular formula C20H32N3O6P and a molecular weight of 441.47 g/mol. Its IUPAC name is (3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate.

Molecular Properties

Compound Name(3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate
PubChem CID139050347
Molecular FormulaC20H32N3O6P
Molecular Weight441.47 g/mol
Exact Mass441.20
IUPAC Name(3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate
SMILESCN(C)P(=O)(N(C)C)N1Cc2cc3c(cc2[C@]2(CCO)C=C[C@@H](O)C[C@@H]12)OCO3.O
InChIInChI=1S/C20H30N3O5P.H2O/c1-21(2)29(26,22(3)4)23-12-14-9-17-18(28-13-27-17)11-16(14)20(7-8-24)6-5-15(25)10-19(20)23;/h5-6,9,11,15,19,24-25H,7-8,10,12-13H2,1-4H3;1H2/t15-,19-,20-;/m1./s1
InChIKeyBDPVKJBKHNPCQV-QLVJJBLOSA-N
XLogP0.95
TPSA117.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,13S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol
CID 101147065
11-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-18-ol
CID 101147066
[(1R,13R,15S,18R)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate
CID 162963526
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 102125341
(1R,13S,15R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 22295540
(1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol
CID 162852997
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-19-ol
CID 22210603
6,8,16-trioxa-1-azahexacyclo[13.3.2.03,11.05,9.012,17.012,19]icosa-3,5(9),10,13-tetraene
CID 622832
[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
CID 22213266
(1S,13S,15R,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-ol
CID 163038655
5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,15-tetraen-18-ol
CID 623203
(1R,15S,18S)-16-bromo-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
CID 25052935

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate?
The IUPAC name of (3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate (CID 139050347) is (3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate.
What is the SMILES notation for (3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate?
The canonical SMILES for (3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate is CN(C)P(=O)(N(C)C)N1Cc2cc3c(cc2[C@]2(CCO)C=C[C@@H](O)C[C@@H]12)OCO3.O.
What is the InChIKey of (3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate?
The InChIKey is BDPVKJBKHNPCQV-QLVJJBLOSA-N. The full InChI is InChI=1S/C20H30N3O5P.H2O/c1-21(2)29(26,22(3)4)23-12-14-9-17-18(28-13-27-17)11-16(14)20(7-8-24)6-5-15(25)10-19(20)23;/h5-6,9,11,15,19,24-25H,7-8,10,12-13H2,1-4H3;1H2/t15-,19-,20-;/m1./s1.
What are the key properties of (3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate?
(3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate has a molecular weight of 441.47 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,11bS)-5-[bis(dimethylamino)phosphoryl]-11b-(2-hydroxyethyl)-3,4,4a,6-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-3-ol;hydrate is sourced from PubChem (CID 139050347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).