(1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione

C52H70N2O5 — CID 163138022

IUPAC(1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione
SMILESCc1cc(CC2=C3N=CC4=C3N(C2)C[C@@H]2C3=C(C(=O)C[C@]3(C)[C@@]3(C)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]3[C@@H]2O)[C@](C)(C[C@@H](O)[C@@H]2OC2(C)C)CC4)cc(C2CCCC2)c1
InChIInChI=1S/C52H70N2O5/c1-29-20-30(22-33(21-29)31-12-10-11-13-31)23-34-27-54-28-35-40-41(49(6,24-37(56)46-48(4,5)59-46)17-14-32-26-53-42(34)43(32)54)36(55)25-52(40,9)51(8)19-15-38-47(2,3)39(57)16-18-50(38,7)45(51)44(35)58/h20-22,26,31,35,37-38,44-46,56,58H,10-19,23-25,27-28H2,1-9H3/t35-,37-,38+,44-,45+,46+,49+,50+,51+,52+/m1/s1
InChIKeyISDNGNOJDCCOCT-MMNWHBSHSA-N
MW803.14 g/mol
LogP9.53
Rot. Bonds6

About (1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione

(1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione (PubChem CID 163138022) has the molecular formula C52H70N2O5 and a molecular weight of 803.14 g/mol. Its IUPAC name is (1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione.

Molecular Properties

Compound Name(1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione
PubChem CID163138022
Molecular FormulaC52H70N2O5
Molecular Weight803.14 g/mol
Exact Mass802.53
IUPAC Name(1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione
SMILESCc1cc(CC2=C3N=CC4=C3N(C2)C[C@@H]2C3=C(C(=O)C[C@]3(C)[C@@]3(C)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]3[C@@H]2O)[C@](C)(C[C@@H](O)[C@@H]2OC2(C)C)CC4)cc(C2CCCC2)c1
InChIInChI=1S/C52H70N2O5/c1-29-20-30(22-33(21-29)31-12-10-11-13-31)23-34-27-54-28-35-40-41(49(6,24-37(56)46-48(4,5)59-46)17-14-32-26-53-42(34)43(32)54)36(55)25-52(40,9)51(8)19-15-38-47(2,3)39(57)16-18-50(38,7)45(51)44(35)58/h20-22,26,31,35,37-38,44-46,56,58H,10-19,23-25,27-28H2,1-9H3/t35-,37-,38+,44-,45+,46+,49+,50+,51+,52+/m1/s1
InChIKeyISDNGNOJDCCOCT-MMNWHBSHSA-N
XLogP9.53
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.14
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione?
The IUPAC name of (1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione (CID 163138022) is (1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione.
What is the SMILES notation for (1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione?
The canonical SMILES for (1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione is Cc1cc(CC2=C3N=CC4=C3N(C2)C[C@@H]2C3=C(C(=O)C[C@]3(C)[C@@]3(C)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]3[C@@H]2O)[C@](C)(C[C@@H](O)[C@@H]2OC2(C)C)CC4)cc(C2CCCC2)c1.
What is the InChIKey of (1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione?
The InChIKey is ISDNGNOJDCCOCT-MMNWHBSHSA-N. The full InChI is InChI=1S/C52H70N2O5/c1-29-20-30(22-33(21-29)31-12-10-11-13-31)23-34-27-54-28-35-40-41(49(6,24-37(56)46-48(4,5)59-46)17-14-32-26-53-42(34)43(32)54)36(55)25-52(40,9)51(8)19-15-38-47(2,3)39(57)16-18-50(38,7)45(51)44(35)58/h20-22,26,31,35,37-38,44-46,56,58H,10-19,23-25,27-28H2,1-9H3/t35-,37-,38+,44-,45+,46+,49+,50+,51+,52+/m1/s1.
What are the key properties of (1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione?
(1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione has a molecular weight of 803.14 g/mol, XLogP of 9.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,9R,12S,13R,17S)-24-[(3-cyclopentyl-5-methylphenyl)methyl]-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione is sourced from PubChem (CID 163138022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).