(7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one

C37H49ClN2O4 — CID 126663751

IUPAC(7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one
SMILESC=C1C(C)=C(O)C[C@@H]2C[C@@H]3Cc4c(Cl)c(CN(CC5CC5)C5CCCC5)cc(O)c4C(=O)C3=C3ONCC(CCCCC)[C@]132
InChIInChI=1S/C37H49ClN2O4/c1-4-5-6-9-26-18-39-44-36-32-24(14-27-17-30(41)21(2)22(3)37(26,27)36)15-29-33(35(32)43)31(42)16-25(34(29)38)20-40(19-23-12-13-23)28-10-7-8-11-28/h16,23-24,26-28,39,41-42H,3-15,17-20H2,1-2H3/t24-,26?,27+,37+/m1/s1
InChIKeyQLSDCLWIGKNZGC-QMKXIJDASA-N
MW621.26 g/mol
LogP8.34
Rot. Bonds9

About (7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one

(7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one (PubChem CID 126663751) has the molecular formula C37H49ClN2O4 and a molecular weight of 621.26 g/mol. Its IUPAC name is (7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one.

Molecular Properties

Compound Name(7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one
PubChem CID126663751
Molecular FormulaC37H49ClN2O4
Molecular Weight621.26 g/mol
Exact Mass620.34
IUPAC Name(7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one
SMILESC=C1C(C)=C(O)C[C@@H]2C[C@@H]3Cc4c(Cl)c(CN(CC5CC5)C5CCCC5)cc(O)c4C(=O)C3=C3ONCC(CCCCC)[C@]132
InChIInChI=1S/C37H49ClN2O4/c1-4-5-6-9-26-18-39-44-36-32-24(14-27-17-30(41)21(2)22(3)37(26,27)36)15-29-33(35(32)43)31(42)16-25(34(29)38)20-40(19-23-12-13-23)28-10-7-8-11-28/h16,23-24,26-28,39,41-42H,3-15,17-20H2,1-2H3/t24-,26?,27+,37+/m1/s1
InChIKeyQLSDCLWIGKNZGC-QMKXIJDASA-N
XLogP8.34
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.26
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one?
The IUPAC name of (7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one (CID 126663751) is (7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one.
What is the SMILES notation for (7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one?
The canonical SMILES for (7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one is C=C1C(C)=C(O)C[C@@H]2C[C@@H]3Cc4c(Cl)c(CN(CC5CC5)C5CCCC5)cc(O)c4C(=O)C3=C3ONCC(CCCCC)[C@]132.
What is the InChIKey of (7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one?
The InChIKey is QLSDCLWIGKNZGC-QMKXIJDASA-N. The full InChI is InChI=1S/C37H49ClN2O4/c1-4-5-6-9-26-18-39-44-36-32-24(14-27-17-30(41)21(2)22(3)37(26,27)36)15-29-33(35(32)43)31(42)16-25(34(29)38)20-40(19-23-12-13-23)28-10-7-8-11-28/h16,23-24,26-28,39,41-42H,3-15,17-20H2,1-2H3/t24-,26?,27+,37+/m1/s1.
What are the key properties of (7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one?
(7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one has a molecular weight of 621.26 g/mol, XLogP of 8.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one is sourced from PubChem (CID 126663751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).