(1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one

C37H53NO3 — CID 155517966

IUPAC(1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one
SMILESCc1ccc2[nH]c3c(c2c1)C[C@]1(C)[C@H]2C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]2(C)CC(=O)[C@H]1C3(C)C
InChIInChI=1S/C37H53NO3/c1-21-11-12-25-22(17-21)23-19-34(6)28-18-26(39)29-24(37(9)15-10-14-32(2,3)41-37)13-16-35(29,7)36(28,8)20-27(40)30(34)33(4,5)31(23)38-25/h11-12,17,24,26,28-30,38-39H,10,13-16,18-20H2,1-9H3/t24-,26+,28+,29-,30-,34+,35+,36+,37+/m0/s1
InChIKeySYTFQPDCYXMQAQ-ZUCAURQMSA-N
MW559.84 g/mol
LogP8.06
Rot. Bonds1

About (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one

(1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one (PubChem CID 155517966) has the molecular formula C37H53NO3 and a molecular weight of 559.84 g/mol. Its IUPAC name is (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one.

Molecular Properties

Compound Name(1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one
PubChem CID155517966
Molecular FormulaC37H53NO3
Molecular Weight559.84 g/mol
Exact Mass559.40
IUPAC Name(1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one
SMILESCc1ccc2[nH]c3c(c2c1)C[C@]1(C)[C@H]2C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]2(C)CC(=O)[C@H]1C3(C)C
InChIInChI=1S/C37H53NO3/c1-21-11-12-25-22(17-21)23-19-34(6)28-18-26(39)29-24(37(9)15-10-14-32(2,3)41-37)13-16-35(29,7)36(28,8)20-27(40)30(34)33(4,5)31(23)38-25/h11-12,17,24,26,28-30,38-39H,10,13-16,18-20H2,1-9H3/t24-,26+,28+,29-,30-,34+,35+,36+,37+/m0/s1
InChIKeySYTFQPDCYXMQAQ-ZUCAURQMSA-N
XLogP8.06
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.84
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one 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 (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one?
The IUPAC name of (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one (CID 155517966) is (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one.
What is the SMILES notation for (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one?
The canonical SMILES for (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one is Cc1ccc2[nH]c3c(c2c1)C[C@]1(C)[C@H]2C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]2(C)CC(=O)[C@H]1C3(C)C.
What is the InChIKey of (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one?
The InChIKey is SYTFQPDCYXMQAQ-ZUCAURQMSA-N. The full InChI is InChI=1S/C37H53NO3/c1-21-11-12-25-22(17-21)23-19-34(6)28-18-26(39)29-24(37(9)15-10-14-32(2,3)41-37)13-16-35(29,7)36(28,8)20-27(40)30(34)33(4,5)31(23)38-25/h11-12,17,24,26,28-30,38-39H,10,13-16,18-20H2,1-9H3/t24-,26+,28+,29-,30-,34+,35+,36+,37+/m0/s1.
What are the key properties of (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one?
(1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one has a molecular weight of 559.84 g/mol, XLogP of 8.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14,20-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one is sourced from PubChem (CID 155517966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).