2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate

C27H33N3O11 — CID 126574828

IUPAC2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate
SMILESC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(=O)CCN(C)CCO[N+](=O)[O-])C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C27H33N3O11/c1-12-13-6-5-7-14(31)17(13)22(33)19-16(12)23(34)20-21(28(2)3)24(35)18(25(36)27(20,38)26(19)37)15(32)8-9-29(4)10-11-41-30(39)40/h5-7,12,16,20-21,23,31,33-34,36,38H,8-11H2,1-4H3/t12-,16+,20+,21-,23-,27+/m0/s1
InChIKeyLWEZAQVXZYYQAH-FOYMRMAKSA-N
MW575.57 g/mol
LogP0.11
Rot. Bonds9

About 2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate

2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate (PubChem CID 126574828) has the molecular formula C27H33N3O11 and a molecular weight of 575.57 g/mol. Its IUPAC name is 2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate.

Molecular Properties

Compound Name2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate
PubChem CID126574828
Molecular FormulaC27H33N3O11
Molecular Weight575.57 g/mol
Exact Mass575.21
IUPAC Name2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate
SMILESC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(=O)CCN(C)CCO[N+](=O)[O-])C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C27H33N3O11/c1-12-13-6-5-7-14(31)17(13)22(33)19-16(12)23(34)20-21(28(2)3)24(35)18(25(36)27(20,38)26(19)37)15(32)8-9-29(4)10-11-41-30(39)40/h5-7,12,16,20-21,23,31,33-34,36,38H,8-11H2,1-4H3/t12-,16+,20+,21-,23-,27+/m0/s1
InChIKeyLWEZAQVXZYYQAH-FOYMRMAKSA-N
XLogP0.11
TPSA211.21 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate?
The IUPAC name of 2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate (CID 126574828) is 2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate.
What is the SMILES notation for 2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate?
The canonical SMILES for 2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate is C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(=O)CCN(C)CCO[N+](=O)[O-])C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of 2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate?
The InChIKey is LWEZAQVXZYYQAH-FOYMRMAKSA-N. The full InChI is InChI=1S/C27H33N3O11/c1-12-13-6-5-7-14(31)17(13)22(33)19-16(12)23(34)20-21(28(2)3)24(35)18(25(36)27(20,38)26(19)37)15(32)8-9-29(4)10-11-41-30(39)40/h5-7,12,16,20-21,23,31,33-34,36,38H,8-11H2,1-4H3/t12-,16+,20+,21-,23-,27+/m0/s1.
What are the key properties of 2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate?
2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate has a molecular weight of 575.57 g/mol, XLogP of 0.11, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-2-yl]-3-oxopropyl]-methylamino]ethyl nitrate is sourced from PubChem (CID 126574828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).