(1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol

C32H47NO3 — CID 162824663

IUPAC(1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
SMILESCC(C)CC[C@H]1C[C@@H]2Cc3ccc(O)cc3CC#C[C@@H]3[C@](N)(CCO)[C@H]4CC[C@]3(OC4(C)C)[C@H](C1)C2
InChIInChI=1S/C32H47NO3/c1-21(2)8-9-22-16-23-17-25-10-11-27(35)20-24(25)6-5-7-29-31(33,14-15-34)28-12-13-32(29,26(18-22)19-23)36-30(28,3)4/h10-11,20-23,26,28-29,34-35H,6,8-9,12-19,33H2,1-4H3/t22-,23+,26+,28-,29+,31-,32-/m0/s1
InChIKeyYAOFDUZYWJCRLS-MFXXXMLMSA-N
MW493.73 g/mol
LogP5.62
Rot. Bonds5

About (1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol

(1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol (PubChem CID 162824663) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is (1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol.

Molecular Properties

Compound Name(1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
PubChem CID162824663
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC Name(1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
SMILESCC(C)CC[C@H]1C[C@@H]2Cc3ccc(O)cc3CC#C[C@@H]3[C@](N)(CCO)[C@H]4CC[C@]3(OC4(C)C)[C@H](C1)C2
InChIInChI=1S/C32H47NO3/c1-21(2)8-9-22-16-23-17-25-10-11-27(35)20-24(25)6-5-7-29-31(33,14-15-34)28-12-13-32(29,26(18-22)19-23)36-30(28,3)4/h10-11,20-23,26,28-29,34-35H,6,8-9,12-19,33H2,1-4H3/t22-,23+,26+,28-,29+,31-,32-/m0/s1
InChIKeyYAOFDUZYWJCRLS-MFXXXMLMSA-N
XLogP5.62
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?
The IUPAC name of (1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol (CID 162824663) is (1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol.
What is the SMILES notation for (1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?
The canonical SMILES for (1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol is CC(C)CC[C@H]1C[C@@H]2Cc3ccc(O)cc3CC#C[C@@H]3[C@](N)(CCO)[C@H]4CC[C@]3(OC4(C)C)[C@H](C1)C2.
What is the InChIKey of (1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?
The InChIKey is YAOFDUZYWJCRLS-MFXXXMLMSA-N. The full InChI is InChI=1S/C32H47NO3/c1-21(2)8-9-22-16-23-17-25-10-11-27(35)20-24(25)6-5-7-29-31(33,14-15-34)28-12-13-32(29,26(18-22)19-23)36-30(28,3)4/h10-11,20-23,26,28-29,34-35H,6,8-9,12-19,33H2,1-4H3/t22-,23+,26+,28-,29+,31-,32-/m0/s1.
What are the key properties of (1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?
(1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol has a molecular weight of 493.73 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S,17R,18S,19R)-18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-4-(3-methylbutyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol is sourced from PubChem (CID 162824663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).