[(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate

C30H31NO12 — CID 11039264

IUPAC[(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
SMILESCOc1ccc(CN2C(=O)c3cc4c(cc3[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]32)OCO4)cc1
InChIInChI=1S/C30H31NO12/c1-14(32)40-26-24-20-10-22-23(39-13-38-22)11-21(20)30(36)31(12-18-6-8-19(37-5)9-7-18)25(24)27(41-15(2)33)29(43-17(4)35)28(26)42-16(3)34/h6-11,24-29H,12-13H2,1-5H3/t24-,25-,26-,27+,28+,29+/m1/s1
InChIKeyTZZVOZOAXBNZLC-VUTJFYCQSA-N
MW597.57 g/mol
LogP2.27
Rot. Bonds7

About [(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate

[(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate (PubChem CID 11039264) has the molecular formula C30H31NO12 and a molecular weight of 597.57 g/mol. Its IUPAC name is [(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
PubChem CID11039264
Molecular FormulaC30H31NO12
Molecular Weight597.57 g/mol
Exact Mass597.18
IUPAC Name[(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
SMILESCOc1ccc(CN2C(=O)c3cc4c(cc3[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]32)OCO4)cc1
InChIInChI=1S/C30H31NO12/c1-14(32)40-26-24-20-10-22-23(39-13-38-22)11-21(20)30(36)31(12-18-6-8-19(37-5)9-7-18)25(24)27(41-15(2)33)29(43-17(4)35)28(26)42-16(3)34/h6-11,24-29H,12-13H2,1-5H3/t24-,25-,26-,27+,28+,29+/m1/s1
InChIKeyTZZVOZOAXBNZLC-VUTJFYCQSA-N
XLogP2.27
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate?
The IUPAC name of [(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate (CID 11039264) is [(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate?
The canonical SMILES for [(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate is COc1ccc(CN2C(=O)c3cc4c(cc3[C@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]32)OCO4)cc1.
What is the InChIKey of [(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate?
The InChIKey is TZZVOZOAXBNZLC-VUTJFYCQSA-N. The full InChI is InChI=1S/C30H31NO12/c1-14(32)40-26-24-20-10-22-23(39-13-38-22)11-21(20)30(36)31(12-18-6-8-19(37-5)9-7-18)25(24)27(41-15(2)33)29(43-17(4)35)28(26)42-16(3)34/h6-11,24-29H,12-13H2,1-5H3/t24-,25-,26-,27+,28+,29+/m1/s1.
What are the key properties of [(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate?
[(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate has a molecular weight of 597.57 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate is sourced from PubChem (CID 11039264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).