(2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one

About (2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one

(2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one (PubChem CID 70442346) has the molecular formula C31H49NO7 and a molecular weight of 547.73 g/mol. Its IUPAC name is (2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one.

Molecular Properties

Compound Name	(2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one
PubChem CID	70442346
Molecular Formula	C31H49NO7
Molecular Weight	547.73 g/mol
Exact Mass	547.35
IUPAC Name	(2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one
SMILES	C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5CCC43O[C@H]3OC(=O)C[C@@H]35)C2)[C@H](O)[C@@H](N(C)C)[C@H]1O
InChI	InChI=1S/C31H49NO7/c1-16-25(34)24(32(4)5)26(35)28(36-16)37-18-8-11-29(2)17(14-18)6-7-22-21(29)9-12-30(3)20-10-13-31(22,30)39-27-19(20)15-23(33)38-27/h16-22,24-28,34-35H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21-,22+,24-,25-,26+,27+,28-,29-,30+,31?/m0/s1
InChIKey	WMIZPGCQNLFRME-JIWDVOJRSA-N
XLogP	3.47
TPSA	97.69 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	3
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one?

The IUPAC name of (2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one (CID 70442346) is (2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one.

What is the SMILES notation for (2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one?

The canonical SMILES for (2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one is C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5CCC43O[C@H]3OC(=O)C[C@@H]35)C2)[C@H](O)[C@@H](N(C)C)[C@H]1O.

What is the InChIKey of (2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one?

The InChIKey is WMIZPGCQNLFRME-JIWDVOJRSA-N. The full InChI is InChI=1S/C31H49NO7/c1-16-25(34)24(32(4)5)26(35)28(36-16)37-18-8-11-29(2)17(14-18)6-7-22-21(29)9-12-30(3)20-10-13-31(22,30)39-27-19(20)15-23(33)38-27/h16-22,24-28,34-35H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21-,22+,24-,25-,26+,27+,28-,29-,30+,31?/m0/s1.

What are the key properties of (2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one?

(2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one has a molecular weight of 547.73 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one is sourced from PubChem (CID 70442346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).