(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one

C30H49N3O2 — CID 135846078

IUPAC(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
SMILESCC(C)C1=N[C@H]2CC[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@]2(C)CN1
InChIInChI=1S/C30H49N3O2/c1-17(2)25-31-16-26(4)20-9-10-21-27(5)13-19(34)24(18(3)33(7)8)28(27,6)14-23(35)30(21)15-29(20,30)12-11-22(26)32-25/h17-22,24,34H,9-16H2,1-8H3,(H,31,32)/t18-,19+,20-,21-,22-,24-,26-,27-,28+,29+,30-/m0/s1
InChIKeySFXVFHUGPHQWAG-PDIVMOMKSA-N
MW483.74 g/mol
LogP4.53
Rot. Bonds3

About (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one

(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one (PubChem CID 135846078) has the molecular formula C30H49N3O2 and a molecular weight of 483.74 g/mol. Its IUPAC name is (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one.

Molecular Properties

Compound Name(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
PubChem CID135846078
Molecular FormulaC30H49N3O2
Molecular Weight483.74 g/mol
Exact Mass483.38
IUPAC Name(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
SMILESCC(C)C1=N[C@H]2CC[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@]2(C)CN1
InChIInChI=1S/C30H49N3O2/c1-17(2)25-31-16-26(4)20-9-10-21-27(5)13-19(34)24(18(3)33(7)8)28(27,6)14-23(35)30(21)15-29(20,30)12-11-22(26)32-25/h17-22,24,34H,9-16H2,1-8H3,(H,31,32)/t18-,19+,20-,21-,22-,24-,26-,27-,28+,29+,30-/m0/s1
InChIKeySFXVFHUGPHQWAG-PDIVMOMKSA-N
XLogP4.53
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.74
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The IUPAC name of (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one (CID 135846078) is (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one.
What is the SMILES notation for (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The canonical SMILES for (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one is CC(C)C1=N[C@H]2CC[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@]2(C)CN1.
What is the InChIKey of (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The InChIKey is SFXVFHUGPHQWAG-PDIVMOMKSA-N. The full InChI is InChI=1S/C30H49N3O2/c1-17(2)25-31-16-26(4)20-9-10-21-27(5)13-19(34)24(18(3)33(7)8)28(27,6)14-23(35)30(21)15-29(20,30)12-11-22(26)32-25/h17-22,24,34H,9-16H2,1-8H3,(H,31,32)/t18-,19+,20-,21-,22-,24-,26-,27-,28+,29+,30-/m0/s1.
What are the key properties of (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one has a molecular weight of 483.74 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one is sourced from PubChem (CID 135846078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).