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

C32H52N2O3 — CID 23635875

IUPAC(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
SMILESCCC(CC)C1=N[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/C32H52N2O3/c1-9-20(10-2)29-33-27-14-11-21-15-22-24(13-12-23(21)30(27,4)18-37-29)31(5)17-26(36)28(19(3)34(7)8)32(31,6)16-25(22)35/h11,19-20,22-24,26-28,36H,9-10,12-18H2,1-8H3/t19-,22+,23+,24+,26+,27-,28-,30-,31-,32+/m0/s1
InChIKeyJLIOVHTVHKXHEO-KXGINKQYSA-N
MW512.78 g/mol
LogP5.91
Rot. Bonds5

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

(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one (PubChem CID 23635875) has the molecular formula C32H52N2O3 and a molecular weight of 512.78 g/mol. Its IUPAC name is (3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one.

Molecular Properties

Compound Name(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
PubChem CID23635875
Molecular FormulaC32H52N2O3
Molecular Weight512.78 g/mol
Exact Mass512.40
IUPAC Name(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
SMILESCCC(CC)C1=N[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/C32H52N2O3/c1-9-20(10-2)29-33-27-14-11-21-15-22-24(13-12-23(21)30(27,4)18-37-29)31(5)17-26(36)28(19(3)34(7)8)32(31,6)16-25(22)35/h11,19-20,22-24,26-28,36H,9-10,12-18H2,1-8H3/t19-,22+,23+,24+,26+,27-,28-,30-,31-,32+/m0/s1
InChIKeyJLIOVHTVHKXHEO-KXGINKQYSA-N
XLogP5.91
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 55.91
H-Bond Donors ≤ 51
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,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-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,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?
The IUPAC name of (3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one (CID 23635875) is (3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one.
What is the SMILES notation for (3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?
The canonical SMILES for (3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one is CCC(CC)C1=N[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,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?
The InChIKey is JLIOVHTVHKXHEO-KXGINKQYSA-N. The full InChI is InChI=1S/C32H52N2O3/c1-9-20(10-2)29-33-27-14-11-21-15-22-24(13-12-23(21)30(27,4)18-37-29)31(5)17-26(36)28(19(3)34(7)8)32(31,6)16-25(22)35/h11,19-20,22-24,26-28,36H,9-10,12-18H2,1-8H3/t19-,22+,23+,24+,26+,27-,28-,30-,31-,32+/m0/s1.
What are the key properties of (3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?
(3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one has a molecular weight of 512.78 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 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,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-pentan-3-yl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one is sourced from PubChem (CID 23635875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).