(2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol

C21H32N2O — CID 6426704

IUPAC(2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
SMILESC[C@]1(O)CCC2C3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15?,16?,17?,19-,20-,21-/m0/s1
InChIKeyLKAJKIOFIWVMDJ-LQMCTMSCSA-N
MW328.50 g/mol
LogP4.12
Rot. Bonds

About (2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol

(2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol (PubChem CID 6426704) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is (2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol.

Molecular Properties

Compound Name(2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
PubChem CID6426704
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name(2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
SMILESC[C@]1(O)CCC2C3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15?,16?,17?,19-,20-,21-/m0/s1
InChIKeyLKAJKIOFIWVMDJ-LQMCTMSCSA-N
XLogP4.12
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The IUPAC name of (2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol (CID 6426704) is (2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol.
What is the SMILES notation for (2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The canonical SMILES for (2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol is C[C@]1(O)CCC2C3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The InChIKey is LKAJKIOFIWVMDJ-LQMCTMSCSA-N. The full InChI is InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15?,16?,17?,19-,20-,21-/m0/s1.
What are the key properties of (2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
(2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol has a molecular weight of 328.50 g/mol, XLogP of 4.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol is sourced from PubChem (CID 6426704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).