(9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one

C29H28N4O5 — CID 70905655

IUPAC(9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one
SMILESCC(C)[C@@H]1NC(=O)[C@@H](C)Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc1nc2-c1nc(CO)co1
InChIInChI=1S/C29H28N4O5/c1-14(2)22-27-33-23(26-30-17(12-34)13-36-26)24(38-27)29-18-6-4-5-7-20(18)31-28(29)37-21-9-8-16(11-19(21)29)10-15(3)25(35)32-22/h4-9,11,13-15,22,28,31,34H,10,12H2,1-3H3,(H,32,35)/t15-,22-,28-,29?/m0/s1
InChIKeyTXWJOZCSBNEXMO-MEKOCERRSA-N
MW512.57 g/mol
LogP4.31
Rot. Bonds3

About (9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one

(9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one (PubChem CID 70905655) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is (9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one.

Molecular Properties

Compound Name(9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one
PubChem CID70905655
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name(9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one
SMILESCC(C)[C@@H]1NC(=O)[C@@H](C)Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc1nc2-c1nc(CO)co1
InChIInChI=1S/C29H28N4O5/c1-14(2)22-27-33-23(26-30-17(12-34)13-36-26)24(38-27)29-18-6-4-5-7-20(18)31-28(29)37-21-9-8-16(11-19(21)29)10-15(3)25(35)32-22/h4-9,11,13-15,22,28,31,34H,10,12H2,1-3H3,(H,32,35)/t15-,22-,28-,29?/m0/s1
InChIKeyTXWJOZCSBNEXMO-MEKOCERRSA-N
XLogP4.31
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one?
The IUPAC name of (9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one (CID 70905655) is (9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one.
What is the SMILES notation for (9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one?
The canonical SMILES for (9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one is CC(C)[C@@H]1NC(=O)[C@@H](C)Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc1nc2-c1nc(CO)co1.
What is the InChIKey of (9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one?
The InChIKey is TXWJOZCSBNEXMO-MEKOCERRSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-14(2)22-27-33-23(26-30-17(12-34)13-36-26)24(38-27)29-18-6-4-5-7-20(18)31-28(29)37-21-9-8-16(11-19(21)29)10-15(3)25(35)32-22/h4-9,11,13-15,22,28,31,34H,10,12H2,1-3H3,(H,32,35)/t15-,22-,28-,29?/m0/s1.
What are the key properties of (9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one?
(9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one has a molecular weight of 512.57 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one is sourced from PubChem (CID 70905655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).