(3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone

C32H56N4O8 — CID 71300878

IUPAC(3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](O)C(C)CC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](O)C(C)CC1=O
InChIInChI=1S/C32H56N4O8/c1-15(2)11-21-23(37)13-19(9)27(39)31(43)36-26(18(7)8)30(42)34-22(12-16(3)4)24(38)14-20(10)28(40)32(44)35-25(17(5)6)29(41)33-21/h15-22,25-28,39-40H,11-14H2,1-10H3,(H,33,41)(H,34,42)(H,35,44)(H,36,43)/t19?,20?,21-,22+,25-,26+,27-,28-/m0/s1
InChIKeyFUCIDRLUOPSSDB-IRLSLPEDSA-N
MW624.82 g/mol
LogP1.26
Rot. Bonds6

About (3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone

(3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone (PubChem CID 71300878) has the molecular formula C32H56N4O8 and a molecular weight of 624.82 g/mol. Its IUPAC name is (3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone.

Molecular Properties

Compound Name(3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone
PubChem CID71300878
Molecular FormulaC32H56N4O8
Molecular Weight624.82 g/mol
Exact Mass624.41
IUPAC Name(3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](O)C(C)CC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](O)C(C)CC1=O
InChIInChI=1S/C32H56N4O8/c1-15(2)11-21-23(37)13-19(9)27(39)31(43)36-26(18(7)8)30(42)34-22(12-16(3)4)24(38)14-20(10)28(40)32(44)35-25(17(5)6)29(41)33-21/h15-22,25-28,39-40H,11-14H2,1-10H3,(H,33,41)(H,34,42)(H,35,44)(H,36,43)/t19?,20?,21-,22+,25-,26+,27-,28-/m0/s1
InChIKeyFUCIDRLUOPSSDB-IRLSLPEDSA-N
XLogP1.26
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 51.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone?
The IUPAC name of (3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone (CID 71300878) is (3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone.
What is the SMILES notation for (3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone?
The canonical SMILES for (3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone is CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](O)C(C)CC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](O)C(C)CC1=O.
What is the InChIKey of (3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone?
The InChIKey is FUCIDRLUOPSSDB-IRLSLPEDSA-N. The full InChI is InChI=1S/C32H56N4O8/c1-15(2)11-21-23(37)13-19(9)27(39)31(43)36-26(18(7)8)30(42)34-22(12-16(3)4)24(38)14-20(10)28(40)32(44)35-25(17(5)6)29(41)33-21/h15-22,25-28,39-40H,11-14H2,1-10H3,(H,33,41)(H,34,42)(H,35,44)(H,36,43)/t19?,20?,21-,22+,25-,26+,27-,28-/m0/s1.
What are the key properties of (3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone?
(3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone has a molecular weight of 624.82 g/mol, XLogP of 1.26, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10R,13R,16S,20S)-6,16-dihydroxy-7,17-dimethyl-10,20-bis(2-methylpropyl)-3,13-di(propan-2-yl)-1,4,11,14-tetrazacycloicosane-2,5,9,12,15,19-hexone is sourced from PubChem (CID 71300878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).