[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

C32H45N3O6 — CID 118872828

IUPAC[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](N(C)C(=O)N5CCNCC5)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
InChIInChI=1S/C32H45N3O6/c1-19(36)40-27-26(20-5-8-25(37)39-18-20)31(3)12-10-23-24(32(31)28(27)41-32)7-6-21-17-22(9-11-30(21,23)2)34(4)29(38)35-15-13-33-14-16-35/h5,8,18,21-24,26-28,33H,6-7,9-17H2,1-4H3/t21-,22+,23+,24-,26+,27-,28-,30+,31-,32-/m1/s1
InChIKeyJPOXTFLCEPBDLN-UMEYDZCQSA-N
MW567.73 g/mol
LogP3.76
Rot. Bonds3

About [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate (PubChem CID 118872828) has the molecular formula C32H45N3O6 and a molecular weight of 567.73 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
PubChem CID118872828
Molecular FormulaC32H45N3O6
Molecular Weight567.73 g/mol
Exact Mass567.33
IUPAC Name[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](N(C)C(=O)N5CCNCC5)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
InChIInChI=1S/C32H45N3O6/c1-19(36)40-27-26(20-5-8-25(37)39-18-20)31(3)12-10-23-24(32(31)28(27)41-32)7-6-21-17-22(9-11-30(21,23)2)34(4)29(38)35-15-13-33-14-16-35/h5,8,18,21-24,26-28,33H,6-7,9-17H2,1-4H3/t21-,22+,23+,24-,26+,27-,28-,30+,31-,32-/m1/s1
InChIKeyJPOXTFLCEPBDLN-UMEYDZCQSA-N
XLogP3.76
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate with MolForge

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Related Compounds

[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 11969542
[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[(3-oxopiperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 121327202
[(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 71726248
[14-hydroxy-10,13-dimethyl-3-[methyl-(4-methylpiperazine-1-carbonyl)amino]-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872521
4-O-[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 1-O-methyl butanedioate
CID 163037743
[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-14-piperazin-1-yl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 118872969
[7,11-dimethyl-6-(6-oxopyran-3-yl)-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 73231615
[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-16-hydroxy-14-[methoxycarbonyl(methyl)amino]-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 118872970
[9,14-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 73300644
N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 90009407
5-[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(methylamino)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one;N-[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N-methylmorpholine-4-carboxamide;methane;morpholine-4-carbonyl chloride
CID 157401723
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-piperazin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872541

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The IUPAC name of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate (CID 118872828) is [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate.
What is the SMILES notation for [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The canonical SMILES for [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate is CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](N(C)C(=O)N5CCNCC5)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1.
What is the InChIKey of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The InChIKey is JPOXTFLCEPBDLN-UMEYDZCQSA-N. The full InChI is InChI=1S/C32H45N3O6/c1-19(36)40-27-26(20-5-8-25(37)39-18-20)31(3)12-10-23-24(32(31)28(27)41-32)7-6-21-17-22(9-11-30(21,23)2)34(4)29(38)35-15-13-33-14-16-35/h5,8,18,21-24,26-28,33H,6-7,9-17H2,1-4H3/t21-,22+,23+,24-,26+,27-,28-,30+,31-,32-/m1/s1.
What are the key properties of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate has a molecular weight of 567.73 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-14-[methyl(piperazine-1-carbonyl)amino]-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate is sourced from PubChem (CID 118872828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).