(10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one

C30H30N2O4 — CID 90255496

IUPAC(10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
SMILESC1CC1CN2CCC34CC5=C(C[C@]3([C@H]2CC6=C4C=C(C=C6)O)O)C=C(C(=O)N5)C(=O)C7=CC=CC=C7
InChIInChI=1S/C30H30N2O4/c33-22-9-8-20-13-26-30(36)15-21-12-23(27(34)19-4-2-1-3-5-19)28(35)31-25(21)16-29(30,24(20)14-22)10-11-32(26)17-18-6-7-18/h1-5,8-9,12,14,18,26,33,36H,6-7,10-11,13,15-17H2,(H,31,35)/t26-,29?,30-/m1/s1
InChIKeyTURSCWSSBGVKID-PGEZTSDDSA-N
MW482.60 g/mol
LogP3.20
Rot. Bonds4

About (10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one

(10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one (PubChem CID 90255496) has the molecular formula C30H30N2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is (10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one.

Molecular Properties

Compound Name(10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
PubChem CID90255496
Molecular FormulaC30H30N2O4
Molecular Weight482.60 g/mol
Exact Mass482.22
IUPAC Name(10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
SMILESC1CC1CN2CCC34CC5=C(C[C@]3([C@H]2CC6=C4C=C(C=C6)O)O)C=C(C(=O)N5)C(=O)C7=CC=CC=C7
InChIInChI=1S/C30H30N2O4/c33-22-9-8-20-13-26-30(36)15-21-12-23(27(34)19-4-2-1-3-5-19)28(35)31-25(21)16-29(30,24(20)14-22)10-11-32(26)17-18-6-7-18/h1-5,8-9,12,14,18,26,33,36H,6-7,10-11,13,15-17H2,(H,31,35)/t26-,29?,30-/m1/s1
InChIKeyTURSCWSSBGVKID-PGEZTSDDSA-N
XLogP3.20
TPSA89.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity1020

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The IUPAC name of (10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one (CID 90255496) is (10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one.
What is the SMILES notation for (10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The canonical SMILES for (10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one is C1CC1CN2CCC34CC5=C(C[C@]3([C@H]2CC6=C4C=C(C=C6)O)O)C=C(C(=O)N5)C(=O)C7=CC=CC=C7.
What is the InChIKey of (10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The InChIKey is TURSCWSSBGVKID-PGEZTSDDSA-N. The full InChI is InChI=1S/C30H30N2O4/c33-22-9-8-20-13-26-30(36)15-21-12-23(27(34)19-4-2-1-3-5-19)28(35)31-25(21)16-29(30,24(20)14-22)10-11-32(26)17-18-6-7-18/h1-5,8-9,12,14,18,26,33,36H,6-7,10-11,13,15-17H2,(H,31,35)/t26-,29?,30-/m1/s1.
What are the key properties of (10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
(10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one has a molecular weight of 482.60 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one is sourced from PubChem (CID 90255496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).