(1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

C27H32N2O3 — CID 89193067

IUPAC(1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
SMILESCC1(C)O[C@@]23CC[C@@]4(C)C(CC[C@H]5Cc6c([nH]c7ccc(N)cc67)[C@@]54C)C2=CC(=O)[C@@H]1O3
InChIInChI=1S/C27H32N2O3/c1-24(2)23-21(30)13-19-18-7-5-14-11-17-16-12-15(28)6-8-20(16)29-22(17)26(14,4)25(18,3)9-10-27(19,31-23)32-24/h6,8,12-14,18,23,29H,5,7,9-11,28H2,1-4H3/t14-,18?,23-,25-,26+,27-/m0/s1
InChIKeyMSFXOPBKCLVSJY-SXHKRKKPSA-N
MW432.56 g/mol
LogP4.79
Rot. Bonds

About (1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

(1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one (PubChem CID 89193067) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is (1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one.

Molecular Properties

Compound Name(1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
PubChem CID89193067
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name(1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
SMILESCC1(C)O[C@@]23CC[C@@]4(C)C(CC[C@H]5Cc6c([nH]c7ccc(N)cc67)[C@@]54C)C2=CC(=O)[C@@H]1O3
InChIInChI=1S/C27H32N2O3/c1-24(2)23-21(30)13-19-18-7-5-14-11-17-16-12-15(28)6-8-20(16)29-22(17)26(14,4)25(18,3)9-10-27(19,31-23)32-24/h6,8,12-14,18,23,29H,5,7,9-11,28H2,1-4H3/t14-,18?,23-,25-,26+,27-/m0/s1
InChIKeyMSFXOPBKCLVSJY-SXHKRKKPSA-N
XLogP4.79
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one?
The IUPAC name of (1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one (CID 89193067) is (1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one.
What is the SMILES notation for (1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one?
The canonical SMILES for (1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one is CC1(C)O[C@@]23CC[C@@]4(C)C(CC[C@H]5Cc6c([nH]c7ccc(N)cc67)[C@@]54C)C2=CC(=O)[C@@H]1O3.
What is the InChIKey of (1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one?
The InChIKey is MSFXOPBKCLVSJY-SXHKRKKPSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-24(2)23-21(30)13-19-18-7-5-14-11-17-16-12-15(28)6-8-20(16)29-22(17)26(14,4)25(18,3)9-10-27(19,31-23)32-24/h6,8,12-14,18,23,29H,5,7,9-11,28H2,1-4H3/t14-,18?,23-,25-,26+,27-/m0/s1.
What are the key properties of (1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one?
(1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one has a molecular weight of 432.56 g/mol, XLogP of 4.79, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,16S,23R)-11-amino-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one is sourced from PubChem (CID 89193067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).