(2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione

C33H45N5O5 — CID 118545511

IUPAC(2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione
SMILESC=C1N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@H](N2)C(=O)O[C@H](C)c2nc3cc(ccc3cc2COC)/C=C/C1(C)C
InChIInChI=1S/C33H45N5O5/c1-19(2)28-30(39)34-20(3)31(40)38-15-9-10-26(37-38)32(41)43-21(4)29-25(18-42-8)17-24-12-11-23(16-27(24)36-29)13-14-33(6,7)22(5)35-28/h11-14,16-17,19-21,26,28,35,37H,5,9-10,15,18H2,1-4,6-8H3,(H,34,39)/b14-13+/t20-,21+,26-,28-/m0/s1
InChIKeyVCJSJIUVOKTAMJ-XZKAGYSISA-N
MW591.75 g/mol
LogP4.17
Rot. Bonds3

About (2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione

(2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione (PubChem CID 118545511) has the molecular formula C33H45N5O5 and a molecular weight of 591.75 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione
PubChem CID118545511
Molecular FormulaC33H45N5O5
Molecular Weight591.75 g/mol
Exact Mass591.34
IUPAC Name(2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione
SMILESC=C1N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@H](N2)C(=O)O[C@H](C)c2nc3cc(ccc3cc2COC)/C=C/C1(C)C
InChIInChI=1S/C33H45N5O5/c1-19(2)28-30(39)34-20(3)31(40)38-15-9-10-26(37-38)32(41)43-21(4)29-25(18-42-8)17-24-12-11-23(16-27(24)36-29)13-14-33(6,7)22(5)35-28/h11-14,16-17,19-21,26,28,35,37H,5,9-10,15,18H2,1-4,6-8H3,(H,34,39)/b14-13+/t20-,21+,26-,28-/m0/s1
InChIKeyVCJSJIUVOKTAMJ-XZKAGYSISA-N
XLogP4.17
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione?
The IUPAC name of (2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione (CID 118545511) is (2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione.
What is the SMILES notation for (2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione?
The canonical SMILES for (2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione is C=C1N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@H](N2)C(=O)O[C@H](C)c2nc3cc(ccc3cc2COC)/C=C/C1(C)C.
What is the InChIKey of (2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione?
The InChIKey is VCJSJIUVOKTAMJ-XZKAGYSISA-N. The full InChI is InChI=1S/C33H45N5O5/c1-19(2)28-30(39)34-20(3)31(40)38-15-9-10-26(37-38)32(41)43-21(4)29-25(18-42-8)17-24-12-11-23(16-27(24)36-29)13-14-33(6,7)22(5)35-28/h11-14,16-17,19-21,26,28,35,37H,5,9-10,15,18H2,1-4,6-8H3,(H,34,39)/b14-13+/t20-,21+,26-,28-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione?
(2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione has a molecular weight of 591.75 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-25-(methoxymethyl)-2,11,17,17-tetramethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione is sourced from PubChem (CID 118545511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).