(1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

C24H30N2O7 — CID 154926885

IUPAC(1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESC=CCN(C/C=C\C1CCC1)c1c2c(cc3c1C(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]31)OCO2
InChIInChI=1S/C24H30N2O7/c1-2-8-26(9-4-7-12-5-3-6-12)18-16-13(10-14-23(18)33-11-32-14)15-17(25-24(16)31)20(28)22(30)21(29)19(15)27/h2,4,7,10,12,15,17,19-22,27-30H,1,3,5-6,8-9,11H2,(H,25,31)/b7-4-/t15-,17-,19-,20+,21+,22+/m1/s1
InChIKeyVLUBCABKOVZFSH-WOVZKEOQSA-N
MW458.51 g/mol
LogP0.42
Rot. Bonds6

About (1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

(1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one (PubChem CID 154926885) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is (1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one.

Molecular Properties

Compound Name(1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
PubChem CID154926885
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name(1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESC=CCN(C/C=C\C1CCC1)c1c2c(cc3c1C(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]31)OCO2
InChIInChI=1S/C24H30N2O7/c1-2-8-26(9-4-7-12-5-3-6-12)18-16-13(10-14-23(18)33-11-32-14)15-17(25-24(16)31)20(28)22(30)21(29)19(15)27/h2,4,7,10,12,15,17,19-22,27-30H,1,3,5-6,8-9,11H2,(H,25,31)/b7-4-/t15-,17-,19-,20+,21+,22+/m1/s1
InChIKeyVLUBCABKOVZFSH-WOVZKEOQSA-N
XLogP0.42
TPSA131.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The IUPAC name of (1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one (CID 154926885) is (1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one.
What is the SMILES notation for (1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The canonical SMILES for (1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one is C=CCN(C/C=C\C1CCC1)c1c2c(cc3c1C(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]31)OCO2.
What is the InChIKey of (1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The InChIKey is VLUBCABKOVZFSH-WOVZKEOQSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-2-8-26(9-4-7-12-5-3-6-12)18-16-13(10-14-23(18)33-11-32-14)15-17(25-24(16)31)20(28)22(30)21(29)19(15)27/h2,4,7,10,12,15,17,19-22,27-30H,1,3,5-6,8-9,11H2,(H,25,31)/b7-4-/t15-,17-,19-,20+,21+,22+/m1/s1.
What are the key properties of (1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
(1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one has a molecular weight of 458.51 g/mol, XLogP of 0.42, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,4aR,11bR)-7-[[(Z)-3-cyclobutylprop-2-enyl]-prop-2-enylamino]-1,2,3,4-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one is sourced from PubChem (CID 154926885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).