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

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

(3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one (PubChem CID 173382194) has the molecular formula C31H50N2O3 and a molecular weight of 498.75 g/mol. Its IUPAC name is (3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one.

Molecular Properties

Compound Name	(3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
PubChem CID	173382194
Molecular Formula	C31H50N2O3
Molecular Weight	498.75 g/mol
Exact Mass	498.38
IUPAC Name	(3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one
SMILES	CC[C@H](C)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
InChI	InChI=1S/C31H50N2O3/c1-9-18(2)28-32-26-13-10-20-14-21-23(12-11-22(20)29(26,4)17-36-28)30(5)16-25(35)27(19(3)33(7)8)31(30,6)15-24(21)34/h10,18-19,21-23,25-27,35H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,25+,26-,27-,29-,30-,31+/m0/s1
InChIKey	NSFFTMSKXQWKRS-BJLKFRONSA-N
XLogP	5.51
TPSA	62.13 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.75
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?

The IUPAC name of (3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one (CID 173382194) is (3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-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 (3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?

The canonical SMILES for (3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one is CC[C@H](C)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 (3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?

The InChIKey is NSFFTMSKXQWKRS-BJLKFRONSA-N. The full InChI is InChI=1S/C31H50N2O3/c1-9-18(2)28-32-26-13-10-20-14-21-23(12-11-22(20)29(26,4)17-36-28)30(5)16-25(35)27(19(3)33(7)8)31(30,6)15-24(21)34/h10,18-19,21-23,25-27,35H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,25+,26-,27-,29-,30-,31+/m0/s1.

What are the key properties of (3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1(22),18-dien-4-one?

(3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-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 498.75 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,7S,8R,10S,11R,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-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 173382194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).