(1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

C54H74N2O6 — CID 163100632

IUPAC(1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
SMILESCCc1c(Cc2cc(C)cc(C3CCOCC3)c2)c2[nH]cc3c2n1C[C@H]1C2=C(C(=O)C[C@]2(C)[C@@]2(C)CC[C@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]2[C@@H]1O)[C@](C)(C[C@@H](O)[C@H]1OC1(C)C)CC3
InChIInChI=1S/C54H74N2O6/c1-11-37-35(25-31-22-30(2)23-34(24-31)32-15-20-61-21-16-32)44-45-33(28-55-44)12-17-51(7,26-39(58)48-50(5,6)62-48)43-38(57)27-54(10)42(43)36(29-56(37)45)46(60)47-52(8)18-14-41(59)49(3,4)40(52)13-19-53(47,54)9/h22-24,28,32,36,39-40,46-48,55,58,60H,11-21,25-27,29H2,1-10H3/t36-,39+,40-,46+,47+,48+,51-,52+,53-,54-/m0/s1
InChIKeyXBFLUNZYMDDFDH-DBQTULHKSA-N
MW847.19 g/mol
LogP9.90
Rot. Bonds7

About (1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

(1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (PubChem CID 163100632) has the molecular formula C54H74N2O6 and a molecular weight of 847.19 g/mol. Its IUPAC name is (1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.

Molecular Properties

Compound Name(1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
PubChem CID163100632
Molecular FormulaC54H74N2O6
Molecular Weight847.19 g/mol
Exact Mass846.55
IUPAC Name(1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
SMILESCCc1c(Cc2cc(C)cc(C3CCOCC3)c2)c2[nH]cc3c2n1C[C@H]1C2=C(C(=O)C[C@]2(C)[C@@]2(C)CC[C@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]2[C@@H]1O)[C@](C)(C[C@@H](O)[C@H]1OC1(C)C)CC3
InChIInChI=1S/C54H74N2O6/c1-11-37-35(25-31-22-30(2)23-34(24-31)32-15-20-61-21-16-32)44-45-33(28-55-44)12-17-51(7,26-39(58)48-50(5,6)62-48)43-38(57)27-54(10)42(43)36(29-56(37)45)46(60)47-52(8)18-14-41(59)49(3,4)40(52)13-19-53(47,54)9/h22-24,28,32,36,39-40,46-48,55,58,60H,11-21,25-27,29H2,1-10H3/t36-,39+,40-,46+,47+,48+,51-,52+,53-,54-/m0/s1
InChIKeyXBFLUNZYMDDFDH-DBQTULHKSA-N
XLogP9.90
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.19
LogP ≤ 59.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
The IUPAC name of (1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (CID 163100632) is (1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.
What is the SMILES notation for (1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
The canonical SMILES for (1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is CCc1c(Cc2cc(C)cc(C3CCOCC3)c2)c2[nH]cc3c2n1C[C@H]1C2=C(C(=O)C[C@]2(C)[C@@]2(C)CC[C@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]2[C@@H]1O)[C@](C)(C[C@@H](O)[C@H]1OC1(C)C)CC3.
What is the InChIKey of (1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
The InChIKey is XBFLUNZYMDDFDH-DBQTULHKSA-N. The full InChI is InChI=1S/C54H74N2O6/c1-11-37-35(25-31-22-30(2)23-34(24-31)32-15-20-61-21-16-32)44-45-33(28-55-44)12-17-51(7,26-39(58)48-50(5,6)62-48)43-38(57)27-54(10)42(43)36(29-56(37)45)46(60)47-52(8)18-14-41(59)49(3,4)40(52)13-19-53(47,54)9/h22-24,28,32,36,39-40,46-48,55,58,60H,11-21,25-27,29H2,1-10H3/t36-,39+,40-,46+,47+,48+,51-,52+,53-,54-/m0/s1.
What are the key properties of (1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
(1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione has a molecular weight of 847.19 g/mol, XLogP of 9.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,9R,12S,13R,17S)-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-25-ethyl-2-hydroxy-4,8,8,12,13,17-hexamethyl-24-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is sourced from PubChem (CID 163100632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).