[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

C34H49NO7 — CID 123793722

IUPAC[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESC=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(N=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO
InChIInChI=1S/C34H49NO7/c1-18(16-36)19(2)29(39)30(42-23(6)38)21(4)28-26(41-22(5)37)15-32(8)27-10-9-24-20(3)25(35-40)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,18,20-21,24-28,30,36H,2,9-10,13-17H2,1,3-8H3/t18-,20-,21-,24-,25?,26-,27-,28-,30+,31+,32-,33+,34-/m0/s1
InChIKeyHQPZTCCBFJPVKI-VXKWVSRKSA-N
MW583.77 g/mol
LogP5.81
Rot. Bonds9

About [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (PubChem CID 123793722) has the molecular formula C34H49NO7 and a molecular weight of 583.77 g/mol. Its IUPAC name is [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
PubChem CID123793722
Molecular FormulaC34H49NO7
Molecular Weight583.77 g/mol
Exact Mass583.35
IUPAC Name[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESC=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(N=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO
InChIInChI=1S/C34H49NO7/c1-18(16-36)19(2)29(39)30(42-23(6)38)21(4)28-26(41-22(5)37)15-32(8)27-10-9-24-20(3)25(35-40)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,18,20-21,24-28,30,36H,2,9-10,13-17H2,1,3-8H3/t18-,20-,21-,24-,25?,26-,27-,28-,30+,31+,32-,33+,34-/m0/s1
InChIKeyHQPZTCCBFJPVKI-VXKWVSRKSA-N
XLogP5.81
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The IUPAC name of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (CID 123793722) is [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate.
What is the SMILES notation for [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The canonical SMILES for [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(N=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO.
What is the InChIKey of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The InChIKey is HQPZTCCBFJPVKI-VXKWVSRKSA-N. The full InChI is InChI=1S/C34H49NO7/c1-18(16-36)19(2)29(39)30(42-23(6)38)21(4)28-26(41-22(5)37)15-32(8)27-10-9-24-20(3)25(35-40)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,18,20-21,24-28,30,36H,2,9-10,13-17H2,1,3-8H3/t18-,20-,21-,24-,25?,26-,27-,28-,30+,31+,32-,33+,34-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate has a molecular weight of 583.77 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-nitroso-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is sourced from PubChem (CID 123793722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).