[1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate

C29H35N3O11 — CID 126574826

IUPAC[1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate
SMILESCN(C)[C@@H]1C(=O)C(C(=O)CCN2CCC(O[N+](=O)[O-])CC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C29H35N3O11/c1-28(39)15-5-4-6-18(33)20(15)24(35)21-16(28)13-17-23(30(2)3)25(36)22(27(38)29(17,40)26(21)37)19(34)9-12-31-10-7-14(8-11-31)43-32(41)42/h4-6,14,16-17,23,33,35,38-40H,7-13H2,1-3H3/t16-,17-,23-,28?,29-/m0/s1
InChIKeyXAOCYIIFGJGZKX-SYQGBUSTSA-N
MW601.61 g/mol
LogP0.78
Rot. Bonds7

About [1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate

[1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate (PubChem CID 126574826) has the molecular formula C29H35N3O11 and a molecular weight of 601.61 g/mol. Its IUPAC name is [1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate.

Molecular Properties

Compound Name[1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate
PubChem CID126574826
Molecular FormulaC29H35N3O11
Molecular Weight601.61 g/mol
Exact Mass601.23
IUPAC Name[1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate
SMILESCN(C)[C@@H]1C(=O)C(C(=O)CCN2CCC(O[N+](=O)[O-])CC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C29H35N3O11/c1-28(39)15-5-4-6-18(33)20(15)24(35)21-16(28)13-17-23(30(2)3)25(36)22(27(38)29(17,40)26(21)37)19(34)9-12-31-10-7-14(8-11-31)43-32(41)42/h4-6,14,16-17,23,33,35,38-40H,7-13H2,1-3H3/t16-,17-,23-,28?,29-/m0/s1
InChIKeyXAOCYIIFGJGZKX-SYQGBUSTSA-N
XLogP0.78
TPSA211.21 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 50.78
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 [1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate?
The IUPAC name of [1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate (CID 126574826) is [1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate.
What is the SMILES notation for [1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate?
The canonical SMILES for [1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate is CN(C)[C@@H]1C(=O)C(C(=O)CCN2CCC(O[N+](=O)[O-])CC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12.
What is the InChIKey of [1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate?
The InChIKey is XAOCYIIFGJGZKX-SYQGBUSTSA-N. The full InChI is InChI=1S/C29H35N3O11/c1-28(39)15-5-4-6-18(33)20(15)24(35)21-16(28)13-17-23(30(2)3)25(36)22(27(38)29(17,40)26(21)37)19(34)9-12-31-10-7-14(8-11-31)43-32(41)42/h4-6,14,16-17,23,33,35,38-40H,7-13H2,1-3H3/t16-,17-,23-,28?,29-/m0/s1.
What are the key properties of [1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate?
[1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate has a molecular weight of 601.61 g/mol, XLogP of 0.78, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate is sourced from PubChem (CID 126574826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).