(1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one

C56H94N4O6 — CID 160909133

IUPAC(1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one
SMILESCC(C)[C@H]1N[C@H]2CCC34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)C5CCC4[C@]2(C)CO1.C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)C3CCC4C5(CC[C@H](N)[C@@]4(C)CO)C[C@@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C30H50N2O3.C26H44N2O3/c1-17(2)25-31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-35-25)27(5)13-19(33)24(18(3)32(7)8)28(27,6)14-23(30)34;1-15(28(5)6)21-16(30)11-23(3)18-8-7-17-22(2,14-29)19(27)9-10-25(17)13-26(18,25)20(31)12-24(21,23)4/h17-22,24-25,31,33H,9-16H2,1-8H3;15-19,21,29-30H,7-14,27H2,1-6H3/t18-,19+,20?,21?,22-,24-,25-,26-,27-,28+,29?,30-;15-,16+,17?,18?,19-,21-,22-,23-,24+,25?,26-/m00/s1
InChIKeySQNRXUPZPPRLHJ-WSTPEMOISA-N
MW919.39 g/mol
LogP7.30
Rot. Bonds6

About (1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one

(1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one (PubChem CID 160909133) has the molecular formula C56H94N4O6 and a molecular weight of 919.39 g/mol. Its IUPAC name is (1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one.

Molecular Properties

Compound Name(1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one
PubChem CID160909133
Molecular FormulaC56H94N4O6
Molecular Weight919.39 g/mol
Exact Mass918.72
IUPAC Name(1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one
SMILESCC(C)[C@H]1N[C@H]2CCC34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)C5CCC4[C@]2(C)CO1.C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)C3CCC4C5(CC[C@H](N)[C@@]4(C)CO)C[C@@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C30H50N2O3.C26H44N2O3/c1-17(2)25-31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-35-25)27(5)13-19(33)24(18(3)32(7)8)28(27,6)14-23(30)34;1-15(28(5)6)21-16(30)11-23(3)18-8-7-17-22(2,14-29)19(27)9-10-25(17)13-26(18,25)20(31)12-24(21,23)4/h17-22,24-25,31,33H,9-16H2,1-8H3;15-19,21,29-30H,7-14,27H2,1-6H3/t18-,19+,20?,21?,22-,24-,25-,26-,27-,28+,29?,30-;15-,16+,17?,18?,19-,21-,22-,23-,24+,25?,26-/m00/s1
InChIKeySQNRXUPZPPRLHJ-WSTPEMOISA-N
XLogP7.30
TPSA148.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.39
LogP ≤ 57.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one?
The IUPAC name of (1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one (CID 160909133) is (1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one.
What is the SMILES notation for (1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one?
The canonical SMILES for (1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one is CC(C)[C@H]1N[C@H]2CCC34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)C5CCC4[C@]2(C)CO1.C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)C3CCC4C5(CC[C@H](N)[C@@]4(C)CO)C[C@@]35C(=O)C[C@]12C)N(C)C.
What is the InChIKey of (1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one?
The InChIKey is SQNRXUPZPPRLHJ-WSTPEMOISA-N. The full InChI is InChI=1S/C30H50N2O3.C26H44N2O3/c1-17(2)25-31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-35-25)27(5)13-19(33)24(18(3)32(7)8)28(27,6)14-23(30)34;1-15(28(5)6)21-16(30)11-23(3)18-8-7-17-22(2,14-29)19(27)9-10-25(17)13-26(18,25)20(31)12-24(21,23)4/h17-22,24-25,31,33H,9-16H2,1-8H3;15-19,21,29-30H,7-14,27H2,1-6H3/t18-,19+,20?,21?,22-,24-,25-,26-,27-,28+,29?,30-;15-,16+,17?,18?,19-,21-,22-,23-,24+,25?,26-/m00/s1.
What are the key properties of (1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one?
(1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one has a molecular weight of 919.39 g/mol, XLogP of 7.30, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one;(3R,6R,7S,8R,10S,15S,18S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-4-one is sourced from PubChem (CID 160909133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).