(1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one

C34H57N3O2 — CID 66744007

IUPAC(1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one
SMILESCCC(C)C1=NCC(C2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@H]2C)C(C)N1
InChIInChI=1S/C34H57N3O2/c1-10-19(2)30-35-17-24(21(4)36-30)23-13-14-33-18-34(33)27(12-11-25(33)20(23)3)31(6)15-26(38)29(22(5)37(8)9)32(31,7)16-28(34)39/h19-27,29,38H,10-18H2,1-9H3,(H,35,36)/t19?,20-,21?,22-,23?,24?,25-,26+,27-,29-,31-,32+,33+,34-/m0/s1
InChIKeyXQMLNSSELHUMQI-DNFIMJSFSA-N
MW539.85 g/mol
LogP5.80
Rot. Bonds5

About (1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one

(1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one (PubChem CID 66744007) has the molecular formula C34H57N3O2 and a molecular weight of 539.85 g/mol. Its IUPAC name is (1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one.

Molecular Properties

Compound Name(1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one
PubChem CID66744007
Molecular FormulaC34H57N3O2
Molecular Weight539.85 g/mol
Exact Mass539.45
IUPAC Name(1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one
SMILESCCC(C)C1=NCC(C2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@H]2C)C(C)N1
InChIInChI=1S/C34H57N3O2/c1-10-19(2)30-35-17-24(21(4)36-30)23-13-14-33-18-34(33)27(12-11-25(33)20(23)3)31(6)15-26(38)29(22(5)37(8)9)32(31,7)16-28(34)39/h19-27,29,38H,10-18H2,1-9H3,(H,35,36)/t19?,20-,21?,22-,23?,24?,25-,26+,27-,29-,31-,32+,33+,34-/m0/s1
InChIKeyXQMLNSSELHUMQI-DNFIMJSFSA-N
XLogP5.80
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.85
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one?
The IUPAC name of (1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one (CID 66744007) is (1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one.
What is the SMILES notation for (1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one?
The canonical SMILES for (1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one is CCC(C)C1=NCC(C2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@H]2C)C(C)N1.
What is the InChIKey of (1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one?
The InChIKey is XQMLNSSELHUMQI-DNFIMJSFSA-N. The full InChI is InChI=1S/C34H57N3O2/c1-10-19(2)30-35-17-24(21(4)36-30)23-13-14-33-18-34(33)27(12-11-25(33)20(23)3)31(6)15-26(38)29(22(5)37(8)9)32(31,7)16-28(34)39/h19-27,29,38H,10-18H2,1-9H3,(H,35,36)/t19?,20-,21?,22-,23?,24?,25-,26+,27-,29-,31-,32+,33+,34-/m0/s1.
What are the key properties of (1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one?
(1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one has a molecular weight of 539.85 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7S,8S,11S,12S,14R,15S,16R)-6-(2-butan-2-yl-6-methyl-1,4,5,6-tetrahydropyrimidin-5-yl)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one is sourced from PubChem (CID 66744007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).