(6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione

C34H40N2O8 — CID 139093535

IUPAC(6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione
SMILESCC1(C)OC[C@H]([C@@H]2N3CC/C=C/CCN4C(=O)[C@]5(OCC=C5c5ccc(cc5)C5=CCO[C@]52C3=O)[C@@H]4[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C34H40N2O8/c1-31(2)41-19-25(43-31)27-33-23(13-17-39-33)21-9-11-22(12-10-21)24-14-18-40-34(24)28(26-20-42-32(3,4)44-26)36(30(34)38)16-8-6-5-7-15-35(27)29(33)37/h5-6,9-14,25-28H,7-8,15-20H2,1-4H3/b6-5+/t25-,26-,27+,28+,33-,34-/m1/s1
InChIKeyLWXSJJPJXOHUQV-FPRPNHQVSA-N
MW604.70 g/mol
LogP3.07
Rot. Bonds2

About (6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione

(6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione (PubChem CID 139093535) has the molecular formula C34H40N2O8 and a molecular weight of 604.70 g/mol. Its IUPAC name is (6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione.

Molecular Properties

Compound Name(6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione
PubChem CID139093535
Molecular FormulaC34H40N2O8
Molecular Weight604.70 g/mol
Exact Mass604.28
IUPAC Name(6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione
SMILESCC1(C)OC[C@H]([C@@H]2N3CC/C=C/CCN4C(=O)[C@]5(OCC=C5c5ccc(cc5)C5=CCO[C@]52C3=O)[C@@H]4[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C34H40N2O8/c1-31(2)41-19-25(43-31)27-33-23(13-17-39-33)21-9-11-22(12-10-21)24-14-18-40-34(24)28(26-20-42-32(3,4)44-26)36(30(34)38)16-8-6-5-7-15-35(27)29(33)37/h5-6,9-14,25-28H,7-8,15-20H2,1-4H3/b6-5+/t25-,26-,27+,28+,33-,34-/m1/s1
InChIKeyLWXSJJPJXOHUQV-FPRPNHQVSA-N
XLogP3.07
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.70
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione with MolForge

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Related Compounds

(3R,4S)-1-but-3-enyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10664246
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10742675
[(2R)-1-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-oxoazetidin-1-yl]pent-4-en-2-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10766423
methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate
CID 10940258
methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3R,4S)-3-methoxy-2-oxo-4-[(2R,3R)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate
CID 10962354
methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3R,4S)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate
CID 11005809
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one
CID 11515922
(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-7-(4-methylphenyl)-5-oxa-2-azaspiro[3.4]oct-7-en-3-one
CID 11596923
methyl (E,4S)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate
CID 11734038
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-(1-phenylpropa-1,2-dienyl)-1-prop-2-enylazetidin-2-one
CID 12139465
methyl (E,4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3R,4S)-3-methoxy-2-oxo-4-[(2R)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate
CID 101233807
methyl (E,4S)-4-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(3R,4S)-3-methoxy-2-oxo-4-[(2S)-3-phenyloxiran-2-yl]azetidin-1-yl]but-2-enoate
CID 101233808

Frequently Asked Questions

What is the IUPAC name of (6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione?
The IUPAC name of (6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione (CID 139093535) is (6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione.
What is the SMILES notation for (6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione?
The canonical SMILES for (6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione is CC1(C)OC[C@H]([C@@H]2N3CC/C=C/CCN4C(=O)[C@]5(OCC=C5c5ccc(cc5)C5=CCO[C@]52C3=O)[C@@H]4[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of (6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione?
The InChIKey is LWXSJJPJXOHUQV-FPRPNHQVSA-N. The full InChI is InChI=1S/C34H40N2O8/c1-31(2)41-19-25(43-31)27-33-23(13-17-39-33)21-9-11-22(12-10-21)24-14-18-40-34(24)28(26-20-42-32(3,4)44-26)36(30(34)38)16-8-6-5-7-15-35(27)29(33)37/h5-6,9-14,25-28H,7-8,15-20H2,1-4H3/b6-5+/t25-,26-,27+,28+,33-,34-/m1/s1.
What are the key properties of (6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione?
(6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione has a molecular weight of 604.70 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11E,17R,27S,28S)-27,28-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,18-dioxa-8,15-diazahexacyclo[20.2.2.16,8.115,17.02,6.017,21]octacosa-1(24),2,11,20,22,25-hexaene-7,16-dione is sourced from PubChem (CID 139093535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).