(3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one

C30H50N2O3 — CID 23648184

IUPAC(3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one
SMILESCC(C)[C@H]1N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIInChI=1S/C30H50N2O3/c1-17(2)27-31-25-12-9-19-13-20-22(11-10-21(19)28(25,4)16-35-27)29(5)15-24(34)26(18(3)32(7)8)30(29,6)14-23(20)33/h9,17-18,20-22,24-27,31,34H,10-16H2,1-8H3/t18-,20+,21+,22+,24+,25-,26-,27-,28-,29-,30+/m0/s1
InChIKeyJBPGYRHBMNBNDV-LAFPDDBPSA-N
MW486.74 g/mol
LogP4.64
Rot. Bonds3

About (3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one

(3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one (PubChem CID 23648184) has the molecular formula C30H50N2O3 and a molecular weight of 486.74 g/mol. Its IUPAC name is (3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one.

Molecular Properties

Compound Name(3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one
PubChem CID23648184
Molecular FormulaC30H50N2O3
Molecular Weight486.74 g/mol
Exact Mass486.38
IUPAC Name(3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one
SMILESCC(C)[C@H]1N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIInChI=1S/C30H50N2O3/c1-17(2)27-31-25-12-9-19-13-20-22(11-10-21(19)28(25,4)16-35-27)29(5)15-24(34)26(18(3)32(7)8)30(29,6)14-23(20)33/h9,17-18,20-22,24-27,31,34H,10-16H2,1-8H3/t18-,20+,21+,22+,24+,25-,26-,27-,28-,29-,30+/m0/s1
InChIKeyJBPGYRHBMNBNDV-LAFPDDBPSA-N
XLogP4.64
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.74
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one?
The IUPAC name of (3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one (CID 23648184) is (3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one.
What is the SMILES notation for (3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one?
The canonical SMILES for (3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one is CC(C)[C@H]1N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1.
What is the InChIKey of (3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one?
The InChIKey is JBPGYRHBMNBNDV-LAFPDDBPSA-N. The full InChI is InChI=1S/C30H50N2O3/c1-17(2)27-31-25-12-9-19-13-20-22(11-10-21(19)28(25,4)16-35-27)29(5)15-24(34)26(18(3)32(7)8)30(29,6)14-23(20)33/h9,17-18,20-22,24-27,31,34H,10-16H2,1-8H3/t18-,20+,21+,22+,24+,25-,26-,27-,28-,29-,30+/m0/s1.
What are the key properties of (3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one?
(3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one has a molecular weight of 486.74 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7S,8R,10S,11R,14R,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docos-1(22)-en-4-one is sourced from PubChem (CID 23648184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).